seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
MTVPDRSEIAGKWYVVALASNTEFFLREKDKMKMAMARISFLGEDELKVSYAVPKPNGCRKWETTFKKTSDDGEVYYSEEAKKKVEVLDTDYKSYAVIYATRVKDGRTLHMMRLYSRSPEVSPAATAIFRKLAGERNYTDEMVAMLPRQEECTVDEV | CCCCCCCCCCCCCCCCCCCC(=O)O | 0.026 | 7.585027 | CCCCCCCCCCCCCCCCCCCC(=O)O | 0.691712 |
APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQVEVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAISMKN | OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O | 500 | 3.30103 | O=[N+]([O-])c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 | -2.054668 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | COc1ccc(cc1)c1c(onc1c1cc(C(C)C)c(cc1O)O)NC(=O)C1=CC1 | 0.023 | 7.638272 | COc1ccc(-c2c(-c3cc(C(C)C)c(O)cc3O)noc2NC(=O)C2=CC2)cc1 | 0.725847 |
AAPFDKSKNVAQSIDQLIGQTPALYLNKLNNTKAKVVLKMECENPMASVKDRLGFAIYDKAEKEGKLIPGKSIVVESSSGNTGVSLAHLGAIRGYKVIITMPESMSLERRCLLRIFGAEVILTPAALGMKGAVAMAKKIVAANPNAVLADQFATKYNALIHEETTGPEIWEQTNHNVDCFIAGVGTGGTLTGVARALKKMGSHARIVAVEPTESPVLSGGKPGPHKIQGIGPGFVPDVLDRSLIDEVLCVAGDDAIETALKLTRSDGVFCGFSGGANVYAALKIAERPEMEGKTIVTVIPSFGERYLSTTLYRSVRDEV | OC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@H](CC(=O)O)[NH3+] | 6.43 | 5.191789 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)O | -0.842542 |
YITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRKKYTPTMGGIVILIVVTLSTLLLMRWDIKYTWVVLLSFLSFGTIGFWDDYVKLKNKKGISIKTKFLLQVLSASLISVLIYYWADIDTILYFPFFKELYVDLGVLYLPFAVFVIVGSANAVNLTDGLDGLAIGPAMTTATALGVVAYAVGHSKIAQYLNIPYVPYAGELTVFCFALVGAGLGFLWFNSFPAQMFMGDVGSLSIGASLATVALLTKSEFIFAVAAGVFVFETISVILQIIYFRWTPFHHHLELNGLPEPKIVVRMWIISILLAIIAISMLKL | CO[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](C(=O)N)O[C@H]1OC(=C[C@@H]([C@@H]1O)O)C(=O)N[C@H]1CCCCNC1=O | 0.185 | 6.732828 | CO[C@@H]1[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O | 0.145386 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHHH | OC(=O)[C@@H](NC1=NC(C)(C)Cc2c1cccc2)Cc1ccccc1 | 27.200001 | 4.565431 | CC1(C)Cc2ccccc2C(N[C@@H](Cc2ccccc2)C(=O)O)=N1 | -1.244087 |
SSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGSGSILWMAPEVIRMKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSL | Cc1ccc(cc1c1ccc2c(c1)[nH]c(=O)n2C)NC(=O)c1cccc(c1)C(F)(F)F | 0.04 | 7.39794 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c(=O)n2C | 0.571775 |
GMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVP | O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@H]([C@H]1O)O)O | 6,300 | 2.20066 | O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O | -2.760092 |
PFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGMSSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)[C@H](CC)C)Cc1ccc(cc1)O)[C@H](O)C)[C@H](O)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)N)C | 190 | 3.721246 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C | -1.785276 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR | OCC[C@@H]1CCCCN1c1cc(NCC2=CC=CN(C2)O)n2c(n1)c(CC)cn2 | 0.21 | 6.677781 | CCc1cnn2c(NCC3=CC=CN(O)C3)cc(N3CCCC[C@H]3CCO)nc12 | 0.110096 |
ETADLKSLAKRIYEAYLKNFNMNKVKARVILSGSNNPPFVIHDMETLCMAEKTLQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY | CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C | 1 | 6 | CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O | -0.324415 |
EFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPYRAYLARTY | O[C@@H]1[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2+]2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.05 | 7.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1O | 0.509648 |
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIDIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | CCNC(=O)c1nc([nH]c(=O)c1O)[C@@H]1CCCN1C(=O)C | 2 | 5.69897 | CCNC(=O)c1nc([C@@H]2CCCN2C(C)=O)[nH]c(=O)c1O | -0.517399 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@H](C[C@H]([C@@H]1O)F)n1ccc(nc1=O)NC(=O)c1ccccc1 | 6,550 | 2.183759 | O=C(Nc1ccn([C@H]2C[C@@H](F)[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1 | -2.770927 |
YELPEDPRWELPRDRLVLGKPLGEGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGLEYSNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C | 0.0077 | 8.113509 | Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12 | 1.030511 |
MQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQS | CC[NH+](CCNC(=O)[C@@H]1C(=NC(=C1C)/C=C/1\C(=O)Nc2c1cc(F)cc2)C)CC | 0.21 | 6.677781 | CC[NH+](CC)CCNC(=O)[C@@H]1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C | 0.110096 |
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLLKQQFDQEIKVMAKCQHENLVELLGFSLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLATVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT | NC(=O)C[C@H]1CCc2c1c1c(ncnc1s2)O[C@@H]1CC[C@H](CC1)[NH+]1CCOCC1 | 0.07 | 7.154902 | NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H]([NH+]5CCOCC5)CC4)c3c21 | 0.415968 |
ESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGETRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | O=C([C@@H]1C=Nc2c1cccc2)c1ccco1 | 28 | 4.552842 | O=C(c1ccco1)[C@@H]1C=Nc2ccccc21 | -1.252157 |
VKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSGYSGSFVQHPELTGLDCIRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVGWSWPDGAELPFTIDK | OC[C@H]([C@H]([C@@H]1O[C@@H](C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)O)O | 0.00018 | 9.744727 | CC(=O)N[C@@H]1[C@@H](NC(=N)N)C[C@@H](C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 2.076251 |
VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC | OC(=O)C[C@H](c1ccc2c(c1)nnn2C)c1ccc(c(c1)C)Cl | 44 | 4.356547 | Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl | -1.377998 |
RLTELREDIDAILEDPALEGAVSGVVVVDTATGEELYSRDGGEQLLPASNMKLFTAAAALEVLGADHSFGTEVAAESAPGRRGEVQDLYLVGRGDPTLSAEDLDAMAAEVAASGVRTVRGDLYADDTWFDSERLVDDWWPEDEPYAYSAQISALTVAHGERFDTGVTEVSVTPAAEGEPADVDLGAAEGYAELDNRAVTGAAGSANTLVIDRPVGTNTIAVTGSLPADAAPVTALRTVDEPAALAGHLFEEALESNGVTVKGDVGLGGVPADWQDAEVLADHTSAELSEILVPFMKFSNNGHAEMLVKSIGQETAGAGTWDAGLVGVEEALSGLGVDTAGLVLNDGSGLSRGNLVTADTVVDLLGQAGSAPWAQTWSASLPVAGESDPFVGGTLANRMRGTAAEGVVEAKTGTMSGVSALSGYVPGPEGELAFSIVNNGHSGPAPLAVQDAIAVRLAEYAGHQAPEG | COc1cccc(c1C(=O)N[C@@H](B(O)O)C)OC | 33 | 4.481486 | COc1cccc(OC)c1C(=O)N[C@H](C)B(O)O | -1.297902 |
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG | C[N@@H+]1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1)Cc1ccccc1 | 1.93 | 5.714443 | C[NH+]1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1 | -0.50748 |
KVQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIIKGGEATRMEEGEVYAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY | Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br | 3 | 5.522879 | O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1 | -0.630287 |
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)c1ccccc1CC(=O)O | 0.14 | 6.853872 | COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)O)cc2)cc1 | 0.222984 |
DNVILELTVRNHPGVMTHVCGLFARRAFNVEGILCLPIQDSDKSHIWLLVNDDQRLEQMISQIDKLEDVVKVQRNQSDPTMFNKIAVFFQ | [NH3+][C@H](C(=O)O)C(C)C | 23 | 4.638272 | CC(C)[C@H]([NH3+])C(=O)O | -1.19739 |
SIGLAHNVTILGSGETTVVLGHGYGTDQSVWKLLVPYLVDDYKVLLYDHMGAGTTNPDYFDFDRYSSLEGYSYDLIAILEEFQVSKCIYVGHSMSSMAAAVASIFRPDLFHKLVMISPTPRLINTEEYYGGFEQKVMDETLRSLDENFKSLSLGTAPLLLACDLESAAMQEYCRTLFNMRPDIACCITRMICGLDLRPYLGHVTVPCHIIQSSNDIMVPVAVGEYLRKNLGGPSVVEVMPTEGHLPHLSMPEVTIPVVLRHIRQDID | COCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C | 0.284 | 6.546682 | COCCOCCOCCOCCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1 | 0.026051 |
EIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAP | C[NH+]1CCN(CC1)c1ccc(c(c1)Nc1nccc(n1)c1cc(cn1C)C(=O)N)OC(F)(F)F | 0.015 | 7.823909 | Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CC[NH+](C)CC3)ccc2OC(F)(F)F)n1 | 0.844854 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS | Brc1ccc2c(c1)c1nc([nH]c(=O)c1o2)c1ccc(cc1Cl)NCC1CC[NH2+]CC1 | 0.007 | 8.154902 | O=c1[nH]c(-c2ccc(NCC3CC[NH2+]CC3)cc2Cl)nc2c1oc1ccc(Br)cc12 | 1.057047 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI | COc1nc(nc(c1F)C)N1C[C@@H]2[C@](C1)(NC(=N)N(C2=O)C)c1c(F)cccc1F | 0.02 | 7.69897 | COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F | 0.764759 |
FDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHASETKFEMKKLIDIARQTARGMDYLHAKSIIHRDLKSNNIFLHEDNTVKIGDFGLATEKSRSILWMAPEVIRMNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIEMVGRGSLSPDLSKVRSNCPKRMKRLMAECLKKKRDERPSFPRILAEIEELAR | CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)C1=CN=C2[C@H]1C=C(C=N2)c1ccc(cc1)OC)F | 0.169 | 6.772113 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CN=C3N=CC(c4ccc(OC)cc4)=C[C@@H]23)c1F | 0.170571 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH | OC1=C(C2=Nc3ccc(cc3S(=O)(=O)N2)NS(=O)(=O)C)C(=O)N([N@@H+]2[C@H]1CCC2)CCC(C)(C)C | 0.01 | 8 | CC(C)(C)CCN1C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C(O)[C@@H]2CCC[N@@H+]21 | 0.957743 |
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRCTADMNITAEHSNHPENKHKNRYINILAYDHSRVKLRPLPSKHSDYINANYVDGYNKAKAYIATQGPLKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENSEEYGNIIVTLKSTKIHACYTVRRFSIRNTKVKQNERVVIQYHYTQWPDMGVPEYALPVLTFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTVNVLGFLKHIRTQRNYLVQTEEQYIFIHDALLEAILGKETE | OC(=O)c1ccccc1SCc1ccc(c(c1)Cl)Cl | 5.8 | 5.236572 | O=C(O)c1ccccc1SCc1ccc(Cl)c(Cl)c1 | -0.813833 |
HVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N | 4.1 | 5.387216 | C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21 | -0.717258 |
DILLTQSPVILSVSPGERVSFSCRASQSIGTNIHWYQQRTNGSPRLLIKYASESISGIPSRFSGSGSGTDFTLSINSVESEDIADYYCQQNNNWPTTFGAGTKLELKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGA | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)CNC1=O)O2)CCC(=O)N)Cc1ccccc1)CC(=O)O)CC(C)C)[C@H](O)C | 50 | 4.30103 | CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2ON2C(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | -1.413589 |
GPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTGISQGEADINIAFYQRDHGDGSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG | CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C | 0.000046 | 10.337242 | CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C | 2.4561 |
ELPEDPRWELPRDRLVLGKPLGEGFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPYNPSHNPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE | COc1cc(OC)c(c(c1Cl)N1Cc2cnc(nc2N(C1=O)C1CCN(CC1)C(=O)C)Nc1ccccc1)Cl | 0.00106 | 8.974694 | COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C3CCN(C(C)=O)CC3)C2=O)c1Cl | 1.582599 |
ILPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEILQG | O[C@@H](Cn1nc(c2c1CCN(C2)C(=O)C)c1ccc(c(c1)SCC(=O)N1CCCC1)C(F)(F)F)C[N@@H+]1CC[C@@H](CC1)C(O)(C)C | 0.15 | 6.823909 | CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2C[C@H](O)C[NH+]2CCC(C(C)(C)O)CC2)C1 | 0.203776 |
SEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH | CCc1sc2c(c1c1cc(N3CC[N@H+](CC3)C)c(c(c1C)Cl)O)c(ncn2)O[C@@H](C(=O)O)Cc1ccccc1 | 0.07 | 7.154902 | CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cc(N2CC[NH+](C)CC2)c(O)c(Cl)c1C | 0.415968 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPEEIRVSINEKCGKEFSEF | C[N@H+]1CCC[C@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)C1=c2ccccc2=NC1 | 2.94 | 5.531652 | C[N@H+]1CCC[C@H]1CCn1cc(C2=C(C3=c4ccccc4=NC3)C(=O)NC2=O)c2ccccc21 | -0.624663 |
SLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRKKITIAILQLQEEGKLHMMKEKWW | OC(=O)C[C@H]1[C@H](C[NH2+][C@@H]1C(=O)O)C(C)C | 0.0129 | 7.88941 | CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O | 0.886846 |
AEAKRLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA | O=C(N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)Cc1ccc(cc1)O)OCc1ccccc1 | 4.1 | 5.387216 | O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 | -0.717258 |
EKNVKEITDATKEPYNSVVAFVGGTGVVVGKNTIVTNKHIAKSNDIFKNRVSAHHSSKGKGGGNYDVKDIVEYPGKEDLAIVHVHETSTEGLNFNKNVSYTKFADGAKVKDRISVIGYPKGAQTKYKMFESTGTINHISGTFMEFDAYAQPGNSGSPVLNSKHELIGILYAGSGKDSEKNFGVYFTPQLKEFIQNNIEK | O=C(N[C@@H]([P@H](=O)O)Cc1ccccc1)OCc1ccccc1 | 3.5 | 5.455932 | O=C(N[C@H](Cc1ccccc1)[P@H](=O)O)OCc1ccccc1 | -0.673205 |
VNYCRLPCRGDNYHVGCGEPAYAQECGQSPRTRELLKEHRNEILSKINDVRDHVAKGSWGLPVAARMKVVVWDAELAGLAKRHTKGCVGETHACRNTERFWLPGQLNFKYSGDKLPRIKELIDDAVKKGHLQKHNITREIIENYRENGPNGDVKELALAISDRVTAVGCGLTTWEDGAKARALLTCNFSSQNTRGRPVYKIGNSPGEKCIEKDETYKNLCSATEPIDPNKSN | CCCCC/C=C\C/C=C\C=C\C=C\C[C@H](CCCC(=O)O)O | 0.1333 | 6.87517 | CCCCC/C=C\C/C=C\C=C\C=C\C[C@@H](O)CCCC(=O)O | 0.236638 |
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYSILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAKVQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEAKIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTATTTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT | Cc1nc2c(O)cccc2c(=O)[nH]1 | 0.4 | 6.39794 | Cc1nc2c(O)cccc2c(=O)[nH]1 | -0.069304 |
NIKTMIPGVPQIDAESYILIDYNSGKVLAEQNADVRRDPASLTKMMTSYVIGQAMKAGKFKETDLVTIGNMFLKPGMQVPVSQLIRGINLQSGNDACVAMADFAAGSQDAFVGLMNSYVNALGLKNTHFQTVHGLDADGQYSSARDMALIGQALIRDVPNEYSIYKEKEFTFNGIRQLNRNGLLWDNSLNVDGIKTGHTDKAGYNLVASATEGQMRLISAVMGGRTFKGREAESKKLLTWGFRFFETVNPLKVGKEFASEPVWFGDSDRASLGVDKDVYLTIPRGRMKDLKASYVLNSSELHAPLQKNQVVGTINFQLDGKTIEQRPLVVLQEIPEGNFF | [NH3+]Cc1ccc(cc1)C(=O)N[C@H]1Cc2cccc(c2OB1O)C(=O)O | 0.0016 | 8.79588 | [NH3+]Cc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1 | 1.467965 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)Nc1ccc(cc1)Oc1ccnc(n1)N | 0.05 | 7.30103 | C[NH+]1CC[NH+](Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1 | 0.509648 |
MNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | Clc1ccc2c(c1)N(CC2(C)C)C(=O)C[N@@H+]1CC[NH2+][C@@H](C1)C | 5.5 | 5.259637 | C[C@@H]1C[N@H+](CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CC[NH2+]1 | -0.799046 |
VTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEE | CC(=O)c1cc(c2n1cccc2)c1ccccn1 | 12.6 | 4.89963 | CC(=O)c1cc(-c2ccccn2)c2ccccn12 | -1.029839 |
PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRISTSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSRELRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECEIMSSAKRPLKLNWENPDIMSELLFQNNIIMFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEWVRNSHTIMQIQCKQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLVHIDFGHFLDHKKKKFGYKRERVPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDAHHGGWTT | C[C@@H]1Cn2ncc(c2CN1c1ccnc2c1cc[nH]2)c1ccc(cc1)S(=O)(=O)N(C)C | 0.069 | 7.161151 | C[C@@H]1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12 | 0.419974 |
PVATNGERFPWQELRLPSVVIPLHYDLFVHPNLTSLDFVASEKIEVLVSNATQFIILHSKDLEITNATLQSEEDSRYMKPGKELKVLSYPAHEQIALLVPEKLTPHLKYYVAMDFQAKLGDGFEGFYKSTYRTLGGETRILAVTDFEPTQARMAFPCFDEPLFKANFSIKIRRESRHIALSNMPKVKTIELEGGLLEDHFETTVKMSTYLVAYIVCDFHSLSGFTSSGVKVSIYASPDKRNQTHYALQASLKLLDFYEKYFDIYYPLSKLDLIAIPDFAPGAMENWGLITYRETSLLFDPKTSSASDKLWVTRVIAHELAHQWFGNLVTMEWWNDIWLNEGFAKYMELIAVNATYPELQFDDYFLNVCFEVITKDSLNSSRPISKPAETPTQIQEMFDEVSYNKGACILNMLKDFLGEEKFQKGIIQYLKKFSYRNAKNDDLWSSLSNSCLESDFTSGGVCHSDPKMTSNMLAFLGENAEVKEMMTTWTLQKGIPLLVVKQDGCSLRLQQERFLQGVFQEDPEWRALQERYLWHIPLTYSTSSSNVIHRHILKSKTDTLDLPEKTSWVKFNVDSNGYYIVHYEGHGWDQLITQLNQNHTLLRPKDRVGLIHDVFQLVGAGRLTLDKALDMTYYLQHETSSPALLEGLSYLESFYHMMDRRNISDISENLKRYLLQYFKPVIDRQSWSDKGSVWDRMLRSALLKLACDLNHAPCIQKAAELFSQWMESSGKLNIPTDVLKIVYSVGAQTTAGWNYLLEQYELSMSSAEQNKILYALSTSKHQEKLLKLIELGMEGKVIKTQNLAALLHAIARRPKGQQLAWDFVRENWTHLLKKFDLGSYDIRMIISGTTAHFSSKDKLQEVKLFFESLEAQGSHLDIFQTVLETITKNIKWLEKNLPTLRTWLMVNTRHHH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCC[NH3+])Cc1ccccc1)CO)Cc1ccccc1)C)CC1=NC=NC1)CC1=NC=NC1)NC(=O)[C@@H](C[P@@](=O)([C@H](CCc1ccccc1)[NH3+])O)CC(C)C | 0.026 | 7.585027 | CC(C)C[C@H](C[P@](=O)(O)[C@@H]([NH3+])CCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O | 0.691712 |
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVAPARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPRIPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAFSLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGNGTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMGRGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPDYITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG | ONC(=O)CCCCC[NH3+] | 0.13 | 6.886056 | [NH3+]CCCCCC(=O)NO | 0.243617 |
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYINVWYREHTIEEWKELIYKEVMN | CCNC(=O)N1CCC(CC1)Nc1ncc(c(n1)C1=c2ccccc2=NC1)Cl | 0.057 | 7.244125 | CCNC(=O)N1CCC(Nc2ncc(Cl)c(C3=c4ccccc4=NC3)n2)CC1 | 0.473167 |
GQLIDGVWHDTWYDTKSTGGKFQRSASAFRNWLTADGAPGPTGTGGFIAEKDRYHLYVSLACPWAHRTLIMRKLKGLEPFISVSVVNPLMLENGWTFDDSFPGATGDTLYQNEFLYQLYLHADPHYSGRVTVPVLWDKKNHTIVSNESAEIIRMFNTAFDALGAKAGDYYPPALQTKIDELNGWIYDTVNNGVYKAGFATSQEAYDEAVAKVFESLARLEQILGQHRYLTGNQLTEADIRLWTTLVRFDPVYVTHFKCDKHRISDYLNLYGFLRDIYQMPGIAETVNFDHIRNHYFRSHKTINPTGIISIGPWQDLDEPHGRDVRFG | O=C(N[C@H]([C@@H]([NH2+]CC(=O)O)O)CSC1=C(C)C(=O)c2c(C1=O)cccc2)CC[C@@H](C(=O)O)[NH3+] | 4.3 | 5.366531 | CC1=C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)[C@H](O)[NH2+]CC(=O)O)C(=O)c2ccccc2C1=O | -0.730518 |
EVQLQQSGTVLARPGASVKMSCKASGYTFTNYWMHWIKQRPGQGLEWIGTIYPGNSDTTYSQKFKGKAKLTAVTSTSTAYMELSSLTNEDSAVYYCSRRNYGSSYAMDYWGQGTSVTVSSAKTTPPSVYPLAPGSNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRD | OC[C@H]1O[C@@H]2C[C@@H]1O[P@](=O)(O)OC[C@H]1O[C@@H](n3c(=O)nc([C@@H]4N2C(=O)NC(=O)[C@]4(C)O)c(C)c3)C[C@@H]1O | 0.19 | 6.721246 | Cc1cn2c(=O)nc1[C@@H]1N(C(=O)NC(=O)[C@]1(C)O)[C@H]1C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H]2C[C@@H]3O)[C@@H](CO)O1 | 0.137961 |
AGLVPRGSHMKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSEYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNP | O=c1c2cc(ccc2oc2c1cccc2)S(=O)(=O)Nc1nnn[nH]1 | 20 | 4.69897 | O=c1c2ccccc2oc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc12 | -1.158478 |
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPPDYLNAAVALETSLAPEELLNHTQRIELQQGRGGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW | O[C@@H]1[C@@H](CO[P@](=O)(C[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.32 | 6.49485 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.007177 |
STAVLNCLKNLDLWCFDVFSLNQAADDHALRTIVFELLTRHNLISRFKIPTVFLMSFLDALETGYGKYKNPYHNQIHAADVTQTVHCFLLRTGMVHCLSEIELLAIIFAAAIHDYEHTGTTNSFHIQTKSECAIVYNDRSVLENHHISSVFRLMQDDEMNIFINLTKDEFVELRALVIEMVLATDMSCHFQQVKTMKTALQQLERIDKPKALSLLLHAADISHPTKQWLVHSRWTKALMEEFFRQGDKEAELGLPFSPLCDRTSTLVAQSQIGFIDFIVEPTFSVLTDVAEKSVQPPDVVSFRSTWVKRIQENKQKWKERAAS | CCC(Nc1ncnc2c1cc(OC)c(c2OC)OC)CC | 0.035 | 7.455932 | CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12 | 0.608952 |
MPMQMFMQVYDEIQMFLLEELELKFDMDPNRVRYLRKMMDTTCLGGKYNRGLTVIDVAESLLSLDGARRKRVLHDACVCGWMIEFLQAHYLVEDDIMDNSVTRRGKPCWYRHPDVTVQCAINDGLLLKSWTHMMAMHFFADRPFLQDLLCRFNRVDYTTAVGQLYDVTSMFDSNKLDPDVSQPTTTDFAEFTLSNYKRIVKYKTAYYTYLLPLVMGLIVSEALPTVDMGVTEELAMLMGEYFQVQDDVMDCFTPPERLGKVGTDIQDAKCSWLAVTFLAKASSAQVAEFKANYGSGDSEKVATVRRLYEEADLQGDYVAYEAAVAEQVKELIEKLRLCSPGFAASVETLWGKTYKRQK | Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O | 0.23 | 6.638272 | Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O | 0.084768 |
QTGGSFDQQGVFVKGYAMLGVTDEGESGFYRTTFNCNELPTDECLWAWQKNQDIPQLTSISWSPSSQRTEWVYVRLGYDITQYNFFLDQTEGMTDAETLRQRAEIRFLRALHYWYFLDLFGKAPFKEHFSNDLPVEKKGTELYTYIQNELNEIEADMYEPRQAPFGRADKAANWLLRARLYLNAGVYTGQTDYAKAEEYASKVIGSAYKLCTNYSELFMADNDENENAMQEIILPIRQDGVKTRNYGGSTYLVCGTRVAGMPRMGTTNGWSCIFARAAMVQKFFSNLEDVPMLPADVEIPTKGLDTDEQIDAFDAEHGIRTEDMIKAAGDDRALLYSGVGGGRRKIQTDAISGFTDGLSIVKWQNYRSDGKPVSHATYPDTDIPLFRLAEAYLTRAEAIFRQGGDATGDINELRKRANCTRKVQTVTEQELIDEWAREFYLEGRRRSDLVRFGMFTTNKYLWDWKGGAMNGTSVASYYNKYPIPVSDINNNRNMSQNEGYK | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO | 146 | 3.835647 | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O | -1.711936 |
IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ | Clc1cccc(c1)N1C(=O)[C@H](C=C([C@H]1C)c1c(C)noc1C)C(=O)NCc1ccc(cc1)S(=O)(=O)C | 0.017 | 7.769551 | Cc1noc(C)c1C1=C[C@H](C(=O)NCc2ccc(S(C)(=O)=O)cc2)C(=O)N(c2cccc(Cl)c2)[C@@H]1C | 0.810007 |
MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIEDRLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELGFISKAPRWAIAYKFP | NC(=O)c1cc2c(nc1N)nc(nc2C1=NC=CC1)C(C)(C)C | 0.1 | 7 | CC(C)(C)c1nc(C2=NC=CC2)c2cc(C(N)=O)c(N)nc2n1 | 0.316664 |
RSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTWAFWETELSFTVV | C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1 | 1,300 | 2.886057 | C[N@H+]1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2 | -2.320698 |
GTYCGAPILGPGSAPKLSTKTKFWRSSTTPLPPGTYEPAYLGGKDPRVKGGPSLQQVMRDQLKPFTEPRGKPPKPSVLEAAKKTIINVLEQTIDPPEKWSFTQACASLDKTTSSGHPHHMRKNDCWNGESFTGKLADQASKANLMFEGGKNMTPVYTGALKDELVKTDKIYGKIKKRLLWGSDLATMIRCARAFGGLMDELKAHCVTLPIRVGMNMNEDGPIIFERHSRYKYHYDADYSRWDSTQQRAVLAAALEIMVKFSSEPHLAQVVAEDLLSPSVVDVGDFKISINEPSGVPCTSQWNSIAHWLLTLCALSEVTNLSPDIIQANSLFSFYGDDEIVSTDIKLDPEKLTAKLKEYGLKPTRPDGPLVISEDLNGLTFLRRTVTRDPAGWFGKLEQSSILRQMYWTRGPNHEDPSETMSQRPIQLMSLLGEAALHGPAFYSKISKLVIAELKEGMDYVPRQEPMFRWMRFSDLSTWEGDRNLAPSFVNEDGVE | O=Cc1c(COP(=O)(O)O)c(/N=N/c2cc3c(c(c2)S(=O)(=O)O)cc(cc3S(=O)(=O)O)N(=O)=O)nc(c1O)C | 0.45 | 6.346787 | Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O | -0.102097 |
ETRAHAEERLLKKLFSGYNKWSRPVANISDVVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWRPDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFGSWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIRRLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTSLVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLMKRFERSVKEDWKYVAMVIDRIFLWMFIIVCLLGTVGLFLPPW | C[N@@H+]1CCC[C@H]1c1cccnc1 | 0.017 | 7.769551 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 0.810007 |
SGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)CC(C)C | 55 | 4.259637 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](C(=O)O)C(C)C | -1.440125 |
TATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTYDEDAVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLGAHFVCDHMSIDDMMFVLQGQWMRLCTSATESEVLRGKNLLRNALVSHLDGTTPVCEDIGRSLLTYGRRIPLAEWESRIAEVDARVVREVCSKYFYDQCPAVAGFGPIEQLPDYNRIRSGMFWLRF | CO[C@H]([C@H](/C(=C\C(=O)N)/OC)C)/C=C/c1csc(n1)c1csc(n1)[C@H](/C=C/C=C/C(C)C)C | 0.0063 | 8.20066 | CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC | 1.086381 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | Fc1cc(F)c(c(c1)c1[nH]ncc1)O | 357 | 3.447332 | Oc1c(F)cc(F)cc1-c1ccn[nH]1 | -1.960877 |
MRQLLLISDLDNTWVGDQQALEHLQEYLGDRRGNFYLAYATGRSYHSARELQKQVGLMEPDYWLTAVGSEIYHPEGLDQHWADYLSEHWQRDILQAIADGFEALKPQSPLEQNPWKISYHLDPQACPTVIDQLTEMLKETGIPVQVIFSSGKDVDLLPQRSNKGNATQYLQQHLAMEPSQTLVCGDSGNDIGLFETSARGVIVRNAQPELLHWYDQWGDSRHYRAQSSHAGAILEAIAHFDFLS | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 101,000 | 0.995679 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -3.53258 |
MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW | O=C(c1ccccc1)CSc1[nH]c2c(n1)c(=O)[nH]c(n2)N | 9.7 | 5.013228 | Nc1nc2[nH]c(SCC(=O)c3ccccc3)nc2c(=O)[nH]1 | -0.957013 |
DNEIERVFVWDLDETIIIFHSLLTGTFASRYGKDTTTSVRIGLMMEEMIFNLADTHLFFNDLEDCDQIHVDDVSSDDNGQDLSTYNFSADGFHSGVDWMRKLAFRYRRVKEMYNTYKNNVGGLIGTPKRETWLQLRAELEALTDLWLTHSLKALNLINSRPNCVNVLVTTTQLIPALAKVLLYGLGSVFPIENIYSATKTGKESCFERIMQRFGRKAVYVVIGDGVKHNMPFWRISCHADLEALRHALELEYL | Fc1cccc(c1)C(=O)N/N=C/c1ccc(o1)Sc1ncccn1 | 3 | 5.522879 | O=C(N/N=C/c1ccc(Sc2ncccn2)o1)c1cccc(F)c1 | -0.630287 |
DTLEGSMAQLKKGLESGTVLIQFEQLYRKKPGLAITFAKLPQNLDKNRYKDVLPYDTTRVLLQGNEDYINASYVNMEIPAANLVNKYIATQGPLPHTCAQFWQVVWDQKLSLIVMLTTLTERGRTKCHQYWPDPPDVMNHGGFHIQCQSEDCTIAYVSREMLVTNTQTGEEHTVTHLQYVAWPAHGVPDDSSDFLEFVNYVRSLRVDSEPVLVHSSAGIGRTGVLVTMETAMCLTERNLPIYPLDIVRKMRDQRAMMVQTSSQYKFVCEAILRVYEEGLV | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CO)Cc1ccc(cc1)OP(=O)(O)O)C)NC(=O)[C@H](Cc1ccccc1)[NH3+] | 0.1273 | 6.895172 | C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O | 0.249461 |
MKQQEVRQRAFAMPLTSPAFPPGPYRFVNREYMIITYRTDPAAIEAVLPEPLQMAEPVVRYEFIRMPDSTGFGDYSESGQVIPVTFRGERGSYTLAMFLDDQPPLAGGRELWGFPKKAGKPRLEVHQDTLVGSLDFGPVRIATGTMGYKYEALDRSALLASLAEPNFLLKIIPHVDGSPRICELVRYHTTDVAIKGAWSAPGSLELHPHALAPVAALPVLEVLSARHFVCDLTLDLGTVVFDYL | CCCC(=O)C | 0.7 | 6.154902 | CCCC(C)=O | -0.225111 |
AMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | O=C1C=C(N=C([C@H]1O)C(=O)O)c1ccccc1C | 0.002 | 8.69897 | Cc1ccccc1C1=CC(=O)[C@H](O)C(C(=O)O)=N1 | 1.405838 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPP | O=C1NC(=O)C(C(=O)N1)(C)c1ccc(cc1)Oc1ccccc1 | 2 | 5.69897 | CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O | -0.517399 |
GPAIPIKHFPKHVADLHASSGFTEEFEEVQSCTVDLGITADSSNHPDNKHKNRYINIVAYDHSRVKLAQLAEKDGKLTDYINANYVDGYNRPKAYIAAQGPLKSTAEDFWRMIWEHNVEVIVMITNLVEKGRRKCDQYWPADGSEEYGNFLVTQKSVQVLAYYTVRNFTLRNTKIRVVTQYHYTQWPDMGVPEYSLPVLTFVRKAAYAKRHAVGPVVVHCSAGVGRTGTYIVLDSMLQQIQHEGTVNIFGFLKHIRSQRNYLVQTEEQYVFIHDTLVEAILS | CCOc1ccc(cc1CSc1ccsc1C(=O)NS(=O)(=O)c1ccccc1)C(F)(F)F | 1.1 | 5.958607 | CCOc1ccc(C(F)(F)F)cc1CSc1ccsc1C(=O)NS(=O)(=O)c1ccccc1 | -0.350951 |
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDGTVNYMPPEAIKDMKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ | COc1cc(ccc1Nc1ncc2c(n1)c(ncc2)NCC(C)(C)C)c1cnn(c1)C | 0.018 | 7.744728 | COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1 | 0.794093 |
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDV | O=C([C@@H](n1c(nc2c1cc(F)c(c2)F)c1ccc(cc1)Cl)C1CCCCC1)Nc1ccc(cc1Cl)C(=O)O | 0.0087 | 8.060481 | O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1 | 0.996516 |
GQDRSEATLIKRFKGEGVRYKAKLIGIDEVSAARGDKLCQDSMMKLKGVVAGARSKGEHKQKIFLTISFGGIKIFDEKTGALQHHHAVHEISYIAKDITDHRAFGYVCGKEGNHRFVAIKTAQAAEPVILDLRDLFQLIYELKQREELEKKA | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])Cc1ccccc1)CC(=O)O)CC(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N | 1.5 | 5.823909 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)O)[C@@H](C)O | -0.437303 |
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINT | CC[NH+](CCN(C(=O)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)C[C@]12C[C@](C1)(C2)c1ccc(cc1)C(F)(F)F)CC | 0.000398 | 9.400117 | CC[NH+](CC)CCN(C[C@]12C[C@](c3ccc(C(F)(F)F)cc3)(C1)C2)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2 | 1.855328 |
KPTKVTLVKSAKNEEYGLRLASHIFVKEISQDSLAARDGNIQEGDVVLKINGTVTENMSLTDAKTLIERSKGKLKMVVQR | CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)CC(=O)O)CC(=O)O)CC(C)C)CCC(=O)O)C | 16.799999 | 4.774691 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -1.109935 |
EMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDDLPKEKLKELIFEETARFQ | O=C1N(CCc2c1cc([nH]2)c1ccnc(n1)NC1CCOCC1)Cc1ccccc1 | 0.00032 | 9.49485 | O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1Cc1ccccc1 | 1.91606 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | COc1cccc(c1)[C@H](c1sc(nc1N)Nc1ccccc1)O | 3.1 | 5.508638 | COc1cccc([C@@H](O)c2sc(Nc3ccccc3)nc2N)c1 | -0.639417 |
SPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAH | Fc1ccc2c(c1)c(OC#CC1CC1)c(c(=O)[nH]2)C(C)C | 0.029 | 7.537602 | CC(C)c1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O | 0.661309 |
DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKVVVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAFFKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKV | N#C[C@@]1(NC(=O)C2([NH3+])CCCCC2)C[C@@H]1c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N1CC[N@H+](CC1)C | 0.078 | 7.107905 | C[NH+]1CCN(S(=O)(=O)c2ccc(-c3ccc([C@H]4C[C@@]4(C#N)NC(=O)C4([NH3+])CCCCC4)cc3)cc2)CC1 | 0.38584 |
MACTIQKAEALDGAHLMQILWYDEEESLYPAVWLRDNCPCSDCYLDSAKARKLLVEALDVNIGIKGLIFDRKKVYITWPDEHYSEFQADWLKKRCFSKQARAKLQRELFFPECQYWGSELQLPTLDFEDVLRYDEHAYKWLSTLKKVGIVRLTGASDKPGEVSKLGKRMGFLYLTFYGHTWQVQDKIDANNVAYTTGKLSFHTDYPALHHPPGVQLLHCIKQTVTGGDSEIVDGFNVCQKLKKNNPQAFQILSSTFVDFTDIGVDYCDFSVQSKHKIIELDDKGQVVRINFNNATRDTIFDVPVERVQPFYAALKEFVDLMNSKESKFTFKMNPGDVITFDNWRLLHGRRSYEAGTEISRHLEGAYADWDVVMSRLRILRQRVEN | OC(=O)CCC[N+]1(C)CCCC1 | 0.49 | 6.309804 | C[N+]1(CCCC(=O)O)CCCC1 | -0.125806 |
ITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | ONC(=O)c1ccc(cc1)CN(C(=O)c1ccc(cc1)N(C)C)CC(=O)Nc1ccc(cc1)C | 0.003 | 8.522879 | Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1 | 1.292949 |
RSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKVIGGDSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA | N#CCC[N@@H+](CCP(=O)(O)O)CCn1cnc2c1nc(N)[nH]c2=O | 0.07 | 7.154902 | N#CCC[N@H+](CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O | 0.415968 |
ALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHILHKARFSYILPILGICNEPFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFTIIYMPPENYEPIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLK | Clc1ccccc1NC(=O)c1cnn2c1cccc2 | 1.5 | 5.823909 | O=C(Nc1ccccc1Cl)c1cnn2ccccc12 | -0.437303 |
GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE | C/C(=C\C=C/C(=C\C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C | 0.1 | 7 | CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1 | 0.316664 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | [NH3+]CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C)CC1=CN=C2[C@@H]1C=CC=C2)C(=O)N)CO)CC(=O)O)CCC3 | 0.033 | 7.481486 | C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CN=C4C=CC=C[C@H]34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2 | 0.625334 |
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTKTVWDWELMN | COC(=O)c1c(O)cc(c(c1CCc1nccn1Cc1ccccc1)Cl)O | 1.38 | 5.860121 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1 | -0.414089 |
DNVLPVDSDLSPNISTNTSEPNQFVQPAWQIVLWAAAYTVIVVTSVVGNVVVMWIILAHKRMRTVTNYFLVNLAFAEASMAAFNTVVNFTYAVHNEWYYGLFYCKFHNFFPIAAVFASIYSMTAVAFDRYMAIIHPLQPRLSATATKVVICVIWVLALLLAFPQGYYSTTETMPSRVVCMIEWPEHPNKIYEKVYHICVTVLIYFLPLLVIGYAYTVVGITLWASEIPGDSSDRYHEQVSAKRKVVKMMIVVVCTFAICWLPFHIFFLLPYINPDLYLKKFIQQVYLAIMWLAMSSTMYNPIIYCCLNDRFRLGFKHAFRCCPFISAGDYEGLEMKSTRYLQTQGSVYKVSRLETTISTVVGA | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)[NH3+] | 754 | 3.122629 | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O | -2.169037 |
EQQPLTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVDIETEFPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAFDERVRKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENITENLRTVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANPRNAAAGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIGFRTNPERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDELGFTVKAPRWAIAYKFPPEEAET | Brc1cc2c(s1)c(cnc2N)C(=O)N | 77 | 4.113509 | NC(=O)c1cnc(N)c2cc(Br)sc12 | -1.533804 |
EHLSIVTLEEAPFVIVEDVDPLSGTCMRNTVPCRKQIRPENRTEEGGNYIKRCCKGFCIDILKKIAKTVKFTYDLYLVTNGKHGKKINGVWNGMIGEVVTKRAYMAVGSLTINEERSEVVDFSVPFIETGISVMVSRSNGTVAFLEPFSADVWVMMFVMLLIVSAVAVFVFESFTIGKAIWLLWGLVFNNSLPVQNPKGTTSKIMVSVWAFFAVIFLASYTANLAAFMIQRRYVDQVSGLSDKKFQRPNDFSPAFRFGTVPNGSTERNIRNNYLEMHSYMVKFNQRSVQDALLSLKSGKLDAFIYDAAVLNYMAGRDEGCKLVTIGSGKVFATTGYGIAIQKDSGWKRQVDLAILQLFGDGEMEELEALWLTGICHNEKNESQLDIDNMAGVFYMLAAAMALSLITFIMEHLFYKS | C[C@]12[NH2+][C@@H](c3c2cccc3)Cc2c1cccc2 | 1.6 | 5.79588 | C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12 | -0.455272 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | OC1=CCC(=CN1Cc1ccccc1)c1c(C)noc1C | 0.23 | 6.638272 | Cc1noc(C)c1C1=CN(Cc2ccccc2)C(O)=CC1 | 0.084768 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQ | CO[C@@H](C(=O)N[C@@H](C(=O)N1[C@H]2C[C@H](O)[C@H](C[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(=N)N)O)[C@@H](C(C)C)Cl)COS(=O)(=O)O | 0.0057 | 8.244125 | CO[C@H](COS(=O)(=O)O)C(=O)N[C@@H](C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21)[C@H](Cl)C(C)C | 1.114246 |
KEALEIEKNSRKPPPYKHIKANKVIGKVQIQVADLSEIPRCNCKPADENPCGLESECLNRMLQYECHPQVCPAGDRCQNQCFTKRLYPDAEIIKTERRGWGLRTKRSIKKGEFVNEYVGELIDEEECRLRIKRAHENSVTNFYMLTVTKDRIIDAGPKGNYSRFMNHSCNPNCETQKWTVNGDVRVGLFALCDIPAGMELTFNYNLDCLGRTECHCGADNCSGFLG | CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)C | 3.2 | 5.49485 | CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)CC | -0.648256 |
PAWEIPRESIKLVKKLGAGQFGEVWMGYYNNSTKVAVKTLKPGTMSVQAFLEEANLMKTLQHDKLVRLYAVVTKEEPIYIITEFMAKGSLLDFLKSDEGGKVLLPKLIDFSAQIAEGMAYIERKNYIHRDLRAANVLVSESLMCKIADFGLARVIEGAKFPIKWTAPEAINFGCFTIKSNVWSFGILLYEIVTYGKIPYPGRTNADVMSALSQGYRMPRMENCPDELYDIMKMCWKEKAEERPTFDYLQSVLDDFY | Clc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C | 0.009 | 8.045757 | CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21 | 0.987077 |
EVQLQQPGAELVRPGGSVKLSCKASGYSFTTYWMNWVKQRPGQGLEWIGMIQPSDSETRLNQKFKDKATLTLDRSSSTVYMQLSSPTSDDSAVYYCARTGRGDAWLTYWGQGTSVTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR | CC[C@@H]([C@@H]1NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)O)[NH3+])CCC(=O)N)CC(C)C)[C@H](CC)C)CC(=O)N)[C@H](O)C)CC1=CN=C2[C@@H]1C=CC=C2)C | 0.0303 | 7.518558 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 0.6491 |
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVRLLTEFVLND | ONC(=O)[C@@H](c1ccc(cc1)Br)NC(=O)OC(C)(C)C | 0.08 | 7.09691 | CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1 | 0.378791 |
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How to use the data sets
This dataset contains 1.9M unique pairs of protein sequences and ligand SMILES with experimentally determined binding affinities. It can be used for fine-tuning a language model.
The data comes from the following sources:
- BindingDB
- PDBbind-cn
- BioLIP
- BindingMOAD
Use the already preprocessed data
Load a test/train split using
from datasets import load_dataset
train = load_dataset("jglaser/binding_affinity",split='train[:90%]')
validation = load_dataset("jglaser/binding_affinity",split='train[90%:]')
Optionally, datasets with certain protein sequences removed are available. These can be used to test the predictive power for specific proteins even when these are not part of the training data.
train_no_kras(no KRAS proteins)
Loading the data manually
The file data/all.parquet contains the preprocessed data. To extract it,
you need download and install [git LFS support] https://git-lfs.github.com/].
Pre-process yourself
To manually perform the preprocessing, download the data sets from
- BindingDB
In bindingdb, download the database as tab separated values
https://bindingdb.org > Download > BindingDB_All_2021m4.tsv.zip
and extract the zip archive into bindingdb/data
Run the steps in bindingdb.ipynb
- PDBBind-cn
Register for an account at https://www.pdbbind.org.cn/, confirm the validation email, then login and download
- the Index files (1)
- the general protein-ligand complexes (2)
- the refined protein-ligand complexes (3)
Extract those files in pdbbind/data
Run the script pdbbind.py in a compute job on an MPI-enabled cluster
(e.g., mpirun -n 64 pdbbind.py).
Perform the steps in the notebook pdbbind.ipynb
- BindingMOAD
Go to https://bindingmoad.org and download the files every.csv
(All of Binding MOAD, Binding Data) and the non-redundant biounits
(nr_bind.zip). Place and extract those files into binding_moad.
Run the script moad.py in a compute job on an MPI-enabled cluster
(e.g., mpirun -n 64 moad.py).
Perform the steps in the notebook moad.ipynb
- BioLIP
Download from https://zhanglab.ccmb.med.umich.edu/BioLiP/ the files
- receptor1.tar.bz2 (Receptor1, Non-redudant set)
- ligand_2013-03-6.tar.bz2 (Ligands)
- BioLiP.tar.bz2 (Annotations)
and extract them in
biolip/data.
The following steps are optional, they do not result in additional binding affinity data.
Download the script
- download_all_sets.pl from the Weekly update subpage.
Update the 2013 database to its current state
perl download_all-sets.pl
Run the script biolip.py in a compute job on an MPI-enabled cluster
(e.g., mpirun -n 64 biolip.py).
Perform the steps in the notebook biolip.ipynb
- Final concatenation and filtering
Run the steps in the notebook combine_dbs.ipynb
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