id
int64 553
295M
| buildingblock1_smiles
stringclasses 271
values | buildingblock2_smiles
stringclasses 693
values | buildingblock3_smiles
stringclasses 866
values | molecule_smiles
stringlengths 44
121
| protein_name
stringclasses 3
values | binds
int64 0
1
|
|---|---|---|---|---|---|---|
33,207,177 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCc1nnc2n1CCOCC2 | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
210,486,335 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2(OC)CCOC2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | sEH | 0 |
156,336,534 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | NCc1ccccc1CN1CCCC1=O | O=C(CNc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1)NCc1ccncc1 | BRD4 | 0 |
208,609,505 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2ncc[nH]2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | sEH | 0 |
48,676,888 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCC1(O)CCCC1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1cc(Br)c(Nc2nc(NCC3(O)CCCC3)nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
276,769,078 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CCN(CCCN)S(C)(=O)=O | CCN(CCCNc1nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1)S(C)(=O)=O | HSA | 0 |
146,850,743 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | sEH | 0 |
212,398,251 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2ccncc2[N+](=O)[O-])n1 | BRD4 | 0 |
234,487,018 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1cc(N)ccn1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(Nc2ccnc(OC)c2)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 0 |
72,601,682 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Cl.Cl.NCC1(c2ccncc2)CC1 | Cn1nccc1CNc1nc(NCC2(c3ccncc3)CC2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
290,650,399 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])[C@H]1CCN1c1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2ncnc(Cl)c2Cl)n1 | HSA | 0 |
88,094,678 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | sEH | 0 |
175,567,101 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CN1CCO[C@@H](CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | BRD4 | 0 |
167,547,928 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1ccc2cn[nH]c2c1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3cc(Cl)cnc3Cl)n2)c1 | HSA | 0 |
204,779,198 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3nc(Cl)ncc3Cl)n2)cc1)c1ccco1 | sEH | 0 |
244,167,560 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | NCc1cc2c(s1)CCSC2 | CCS(=O)CCNc1nc(NCc2cc3c(s2)CCSC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
126,027,931 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2(O)CCSC2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | HSA | 0 |
139,254,589 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)cc1 | HSA | 0 |
210,474,197 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Cc1cc(Cl)nc(Cl)c1N | COC(C)(CCNc1nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)nc(Nc2c(C)cc(Cl)nc2Cl)n1)OC | sEH | 0 |
179,030,465 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cl.Cn1nnc(CN)c1C(F)F | Cc1cc(F)ncc1CNc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | sEH | 0 |
219,208,842 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | COC(=O)c1sccc1N | COCCNC(=O)CNc1nc(Nc2cnc(Cl)cc2C(=O)N[Dy])nc(Nc2ccsc2C(=O)OC)n1 | BRD4 | 0 |
166,845,565 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | Nc1cn2nc(Cl)ccc2n1 | CN1CCN(Cc2cccc(Nc3nc(Nc4cn5nc(Cl)ccc5n4)nc(Nc4cc(C(=O)N[Dy])ccc4Cl)n3)c2)CC1 | HSA | 0 |
169,497,242 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 0 |
119,545,322 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | sEH | 0 |
94,102,506 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2c(C)ccnc2Cl)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
257,870,639 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCC1CCN(c2ccncc2)CC1 | NCCc1nccc(C2CC2)n1 | O=C(C[C@@H](Nc1nc(NCCc2nccc(C3CC3)n2)nc(NCC2CCN(c3ccncc3)CC2)n1)c1ccc(Cl)cc1)N[Dy] | sEH | 0 |
90,009,380 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc4cccnc4c3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)sc1Br | sEH | 0 |
264,797,158 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CN1CC2(CCC1CN)CC2.Cl.Cl | CC(CNc1nc(NCC2CCC3(CC3)CN2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1)S(N)(=O)=O | HSA | 0 |
215,373,335 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCC3(O)CCSC3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 0 |
62,770,408 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.NC[C@@H]1CCCO1 | Cn1cc(C[C@@H](Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NC[C@@H]3CCCO3)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
148,607,841 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cn1ccc2cc(N)ccc21 | Cc1nccnc1Nc1nc(Nc2ccc3c(ccn3C)c2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
234,501,099 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1ccc(N)c(Cl)c1 | Nc1ccc2c(c1)CC(=O)N2 | COc1ccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(N3CC(C(=O)N[Dy])C3)n2)c(Cl)c1 | BRD4 | 0 |
278,041,541 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COCc1ccc(N)cc1 | Nc1nccc(Cl)n1 | COCc1ccc(Nc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3nccc(Cl)n3)n2)cc1 | sEH | 0 |
55,120,817 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)c1 | sEH | 0 |
172,613,261 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Nc1ccc(F)cc1F | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCCN2CCS(=O)CC2)nc(Nc2ccc(F)cc2F)n1 | sEH | 0 |
116,034,665 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1cnc(Cl)cn1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2cnc(Cl)cn2)n1 | sEH | 0 |
251,155,740 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCC3Cc4ccccc4C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cn1 | BRD4 | 0 |
32,168,845 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCC1CCOCC12CCCC2 | Cc1nncn1CCCN.Cl | COc1cc(Nc2nc(NCCCn3cnnc3C)nc(NCC3CCOCC34CCCC4)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
10,119,134 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1cccc(N)c1 | Nc1nc2ccc(Cl)cc2o1 | C=CC[C@H](Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(Nc2nc3ccc(Cl)cc3o2)n1)C(=O)N[Dy] | sEH | 0 |
48,695,657 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Nc1nc2cccc(Br)n2n1 | Cc1cc(Br)c(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3nc4cccc(Br)n4n3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
18,646,642 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOc1ccnc(N)c1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(OCC)ccn2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 0 |
189,892,480 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCCSSC)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)[nH]1 | HSA | 0 |
48,563,144 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCc1cc(Br)c(Br)s1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cc(Br)c(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(NCCc3cc(Br)c(Br)s3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
174,612,309 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Cc1ccnc(N)c1 | COc1nc(Br)ccc1Nc1nc(Nc2cc(C)ccn2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | BRD4 | 0 |
178,248,215 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCc3cscc3C(F)(F)F)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)c(C)c1Cl | sEH | 0 |
39,497,962 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1cccc(-c2cc(N)on2)c1 | Cl.NCc1cnc(Cl)s1 | COc1cccc(-c2cc(Nc3nc(NCc4cnc(Cl)s4)nc(Nc4cccc(OC)c4C(=O)N[Dy])n3)on2)c1 | HSA | 0 |
28,099,611 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(Cl)nnc1Cl | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(Cl)nnc3Cl)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)c1 | BRD4 | 0 |
210,561,861 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | N#Cc1ccccc1N | COc1cnc(Nc2nc(Nc3ccccc3C#N)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)cn1 | BRD4 | 0 |
12,146,438 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)C(O)CN.Cl | CN1CCN(Cc2cccc(N)c2)CC1 | CNC(=O)C(O)CNc1nc(Nc2cccc(CN3CCN(C)CC3)c2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
288,708,253 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(Nc2noc3ccc(F)cc23)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
224,011,760 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1ncccc1N | COc1ncccc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | sEH | 0 |
164,845,004 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Nc1ccsc1.O=C(O)C(=O)O | Cc1c(F)cccc1Nc1nc(Nc2ccsc2)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | sEH | 0 |
7,502,297 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)oc1ccccc12 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | C=CCC(Nc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(Nc2ccc3c(c2)oc2ccccc23)n1)C(=O)N[Dy] | sEH | 0 |
204,320,699 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cl.NCc1nc2ccccc2o1 | O=C(N[Dy])c1cc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(NCc3nc4ccccc4o3)n2)ccc1[N+](=O)[O-] | sEH | 0 |
148,588,676 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Nc1cc(F)ccn1 | Cc1cnc(Cl)nc1Nc1nc(Nc2cc(F)ccn2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
84,396,263 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCc3nc(-c4ccncc4)no3)n2)c1 | sEH | 0 |
264,124,174 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCCN3CCS(=O)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)sc1Br | HSA | 0 |
20,972,850 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(O)c(N)c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | CCCCC(Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(Nc2cc(OC)ccc2O)n1)C(=O)N[Dy] | BRD4 | 0 |
98,217,039 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.NCCc1cc(Br)c(Br)s1 | CNC(=O)c1ccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
117,284,812 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)sc1C | HSA | 0 |
164,825,408 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCCCCS(C)=O)nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)n3)cc2F)CC1 | sEH | 0 |
214,581,484 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | HSA | 0 |
278,340,140 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1nnc2n1CCOCC2 | NCCC(O)C1CCCC1 | O=C(Cc1ccc(Nc2nc(NCCC(O)C3CCCC3)nc(NCc3nnc4n3CCOCC4)n2)cc1)N[Dy] | sEH | 0 |
222,859,040 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Nc1nc(-c2ccccc2Cl)cs1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCCN4C(=O)SC(=Cc5cccs5)C4=O)nc(Nc4nc(-c5ccccc5Cl)cs4)n3)n2)cc1 | sEH | 0 |
249,804,156 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | Cl.Cl.NCCC(=O)Nc1ccncc1 | CS(=O)CCCCNc1nc(NCCC(=O)Nc2ccncc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | BRD4 | 0 |
201,671,501 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1ccc2nccnc2c1 | CCOC(CNc1nc(Nc2ccc3nccnc3c2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
231,461,250 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])c1cnc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)s1 | BRD4 | 0 |
23,595,279 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | COC(=O)Cc1nc(N)sc1C | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2nc(CC(=O)OC)c(C)s2)nc(Nc2ncncc2C#N)n1 | BRD4 | 0 |
104,313,032 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
178,228,334 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | Nc1ncc[nH]c1=O | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2ncc[nH]c2=O)n1 | sEH | 0 |
95,879,245 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | CCC(CN)Oc1ccccc1C.Cl | C=C1CCC(CNc2nc(NCC(CC)Oc3ccccc3C)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)CC1 | HSA | 0 |
69,424,460 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC[C@@H]1COC[C@H]1O | Nc1nncs1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(Nc3nncs3)n2)cc1 | sEH | 0 |
119,756,104 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(Nc2ccncc2Cl)nc(Nc2ccncc2[N+](=O)[O-])n1 | HSA | 0 |
168,668,422 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | HSA | 0 |
213,594,237 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | CC1(C)CC(CN)C(C)(C)O1 | CC(CNc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2cccc(I)c2C(=O)N[Dy])n1)Oc1ccc(Cl)cc1 | BRD4 | 0 |
183,818,098 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3ccncc3F)nc(NCCS(=O)Cc3ccccc3)n2)cc1C(F)(F)F | HSA | 0 |
38,654,491 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1nnn[nH]1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2nnn[nH]2)n1 | HSA | 0 |
282,729,731 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N3CSC[C@H]3C(=O)N[Dy])n2)o1 | sEH | 0 |
90,639,178 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Nc1nccs1 | COC1CCC(CCNc2nc(Nc3nccs3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)CC1 | HSA | 0 |
224,881,544 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.Cl.NCC#Cc1cccnc1 | Cc1sc(C)c(CNc2nc(NCC#Cc3cccnc3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1Br | sEH | 0 |
81,017,551 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1ccc(O)c(CNc2nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)n1 | HSA | 0 |
75,072,724 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2cccc3[nH]ccc23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
48,088,193 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN1CCN(C(=O)CN)CC1 | NCC(c1cccc(F)c1)N1CCOCC1 | Cc1cc(Br)c(Nc2nc(NCC(=O)N3CCN(C)CC3)nc(NCC(c3cccc(F)c3)N3CCOCC3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
79,338,698 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(Cl)c(F)c4)nc(NC4(C(=O)N[Dy])CCCCC4)n3)cc12 | sEH | 0 |
52,492,454 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCC1(Cc2ccccc2)CC1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
157,600,680 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
244,855,609 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
60,676,229 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCC1CCC2CC2C1 | CN(C)C(CN)c1ccco1 | Cc1cccc(Nc2nc(NCC3CCC4CC4C3)nc(NCC(c3ccco3)N(C)C)n2)c1C(=O)N[Dy] | sEH | 0 |
109,032,345 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Nc1nc2cc(Br)ccn2n1 | CCC(C)(O)CCNc1nc(Nc2nc3cc(Br)ccn3n2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | BRD4 | 0 |
53,408,941 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CC(=O)c1cccc(N)c1 | Cc1c(N)cccc1Br | CC(=O)c1cccc(Nc2nc(Nc3cccc(Br)c3C)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)c1 | HSA | 0 |
236,573,626 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CN1CCN(Cc2cccc(N)c2)CC1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 0 |
139,366,771 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2ccnc(Cl)c2)n1 | HSA | 0 |
190,457,851 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)nn1 | HSA | 0 |
21,261,386 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC12CCOCC2 | Cc1cccc2sc(N)nc12 | CCCCC(Nc1nc(NCC2CC23CCOCC3)nc(Nc2nc3c(C)cccc3s2)n1)C(=O)N[Dy] | sEH | 0 |
101,369,403 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.NCc1ncon1 | CC(CNc1nc(NCc2ncon2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)N1CCC1 | BRD4 | 0 |
131,467,707 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCC2(CO)CCOC2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)S(C)=O | BRD4 | 0 |
155,234,731 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CSSCCN.Cl | CSSCCNc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | HSA | 0 |
169,710,474 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 0 |
239,438,542 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1cc(Br)ccn1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3cc(Br)ccn3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)c(C)o1 | HSA | 0 |
287,041,062 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3cncc(F)c3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 0 |
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