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 |
|---|---|---|---|---|---|---|
270,623,012 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1nc(Nc2nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)ccc1[N+](=O)[O-] | sEH | 0 |
238,139,969 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NC[C@@H]4CCO[C@@H]4c4nc(C5CC5)no4)nc(NCC4(CC(=O)N[Dy])CCCCC4)n3)c2cc1OC | sEH | 0 |
198,358,161 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | NCc1cn2cc(Cl)ccc2n1 | CC1(C)NC(=O)N(CCCNc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)C1=O | BRD4 | 0 |
266,695,919 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1F | sEH | 0 |
1,477,385 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | C#CC[C@@H](Nc1nc(Nc2cc(Cl)c(C)cc2[N+](=O)[O-])nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 0 |
71,843,797 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
133,018,199 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1nc2ccccc2[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3nc4ccccc4[nH]3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)cn1 | sEH | 0 |
120,886,139 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ncc(Cl)c(Cl)n3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
89,344,002 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Nc1cc(=O)[nH]c(=S)[nH]1 | C=CCOC(C)CNc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
31,395,492 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1cc[nH]c(=O)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3cc[nH]c(=O)c3)n2)cn1 | BRD4 | 0 |
203,984,979 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | N#Cc1cc(N)ccc1Cl | COc1cc(Nc2nc(Nc3ccc(Cl)c(C#N)c3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)ccn1 | BRD4 | 0 |
170,949,011 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COc1c(F)ccc(F)c1CN.Cl | COc1c(F)ccc(F)c1CNc1nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)nc(Nc2cccc3cnccc23)n1 | sEH | 0 |
1,727,201 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | NCC1CCN(c2ccncc2)CC1 | C#CC[C@@H](Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)n1)C(=O)N[Dy] | sEH | 0 |
128,243,555 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1Cl | sEH | 0 |
253,040,628 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCCCCOc3ccccc3OC)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)C1 | BRD4 | 0 |
80,051,513 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4nccc5[nH]ccc45)nc(NC4(C(=O)N[Dy])CCOCC4)n3)ccc21 | sEH | 0 |
211,597,698 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | COc1cccc(F)c1CN | COc1cc(Br)ccc1Nc1nc(NCc2c(F)cccc2OC)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | BRD4 | 0 |
131,954,231 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Nc1[nH]c(=O)ncc1F | CCSC1CCC1(O)CNc1nc(Nc2[nH]c(=O)ncc2F)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 0 |
20,531,883 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCCC2=O)cc1 | CCS(=O)CCN.Cl | CCC(C)C(Nc1nc(NCCS(=O)CC)nc(Nc2ccc(N3CCCC3=O)cc2)n1)C(=O)N[Dy] | BRD4 | 0 |
179,154,691 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCCc2nccn2C(F)F)nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)n1 | HSA | 0 |
76,060,559 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])C1(Nc2nc(NCc3ncccc3F)nc(Nc3ccc(-n4cccc4)cc3)n2)CC1 | sEH | 0 |
176,795,930 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | CS(=O)(=O)c1cccc(N)c1 | COc1ncc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
262,827,309 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(Nc3ccc(OC)c([N+](=O)[O-])c3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 0 |
164,215,023 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)n2)c1 | BRD4 | 0 |
91,206,386 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.NCC1(F)CCCCC1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCc2coc3ccccc23)nc(NCC2(F)CCCCC2)n1 | sEH | 0 |
119,456,817 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(Nc3cccc(C#N)n3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)n(C(C)C)n1 | BRD4 | 0 |
130,098,337 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | NCC1CSCCN1Cc1ccccc1 | Cn1ccnc1Cn1c(CCCNc2nc(NCC3CSCCN3Cc3ccccc3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)nc2c1CCCC2 | HSA | 0 |
217,291,002 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])c1ncccc1Nc1nc(NCCn2cc(C3CC3)nn2)nc(NCc2cccc(C(=O)N3CCCC3)c2)n1 | BRD4 | 0 |
193,673,409 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | NCCc1ccncc1F | O=C(N[Dy])c1ccc(Nc2nc(NCCc3ccncc3F)nc(NCc3ccncn3)n2)c(OC(F)(F)F)c1 | BRD4 | 0 |
47,220,498 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)ncc1Cl | BRD4 | 0 |
287,564,213 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1)c1ccsc1 | sEH | 0 |
245,353,924 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cn1cc(CN)cn1 | COCc1ccc(Nc2nc(NCc3cnn(C)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)cc1 | HSA | 0 |
6,879,828 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)cnc1N | Cl.Nc1ncns1 | C=CCC(Nc1nc(Nc2ncns2)nc(Nc2ncc(C#N)cc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
227,016,166 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | CC12CCC(CN)(C1)OC2.Cl | Cc1ccccc1-c1csc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)n1 | HSA | 0 |
241,050,259 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | CC1CCCC(CN)O1 | COc1cccc(Nc2nc(NCC3CCCC(C)O3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)c1F | HSA | 0 |
257,517,722 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1cccc(OCCCN)c1C.Cl | Cc1ncc(N)cc1Br | Cc1cccc(OCCCNc2nc(Nc3cnc(C)c(Br)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c1C | sEH | 0 |
213,655,701 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | COC(=O)c1cscc1N.Cl | CCOC(CNc1nc(Nc2cscc2C(=O)OC)nc(Nc2cccc(I)c2C(=O)N[Dy])n1)CN(C)C | BRD4 | 0 |
145,114,904 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cc1cscc1CN | COC1CCC(CCNc2nc(NCc3cscc3C)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
143,468,470 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)CC1 | HSA | 0 |
271,230,009 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3nc(Cl)ccc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | BRD4 | 0 |
168,760,362 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3cccc(N4CCCC4)c3)n2)c1 | BRD4 | 0 |
134,885,283 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3ccc(-n4cccc4)cc3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
239,446,125 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1cc(Cl)ccc1F | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(Cl)ccc2F)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
117,321,097 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | NCC12CC=CC(C1)OC2 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCC2CCCCC(F)(F)C2)nc(NCC23CC=CC(C2)OC3)n1 | HSA | 0 |
30,952,492 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1nnc(N)s1 | Nc1nc(Cl)c2[nH]cnc2n1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3nnc(C)s3)n2)cn1 | HSA | 0 |
283,126,628 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
76,486,375 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | N#Cc1c[nH]nc1N | COCC1(CNc2nc(Nc3n[nH]cc3C#N)nc(NC3(C(=O)N[Dy])CCC3)n2)CCCCC1 | HSA | 0 |
6,444,843 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ocnc12 | Cl.Cl.NCC#Cc1cccnc1 | C=CCC(CC=C)(Nc1nc(NCC#Cc2cccnc2)nc(Nc2cccc3ocnc23)n1)C(=O)N[Dy] | BRD4 | 0 |
240,312,566 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cl.NCCC1CC2(CCC2)CO1 | O=C(CNc1nc(NCCC2CC3(CCC3)CO2)nc(NCCn2cnnn2)n1)N[Dy] | sEH | 0 |
143,234,372 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCc2ncc[nH]2)nc(NCC2CS(=O)(=O)c3ccccc32)n1 | sEH | 0 |
268,369,894 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cn1cc(C(F)F)c(CN)n1 | Cc1cc(Nc2nc(NCc3nn(C)cc3C(F)F)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)ccc1Cl | HSA | 0 |
109,834,610 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | sEH | 0 |
39,529,619 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CS(=O)(=O)Nc1cccc(N)c1 | C=CCOCCN | C=CCOCCNc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2cccc(OC)c2C(=O)N[Dy])n1 | sEH | 0 |
46,823,009 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Nc1nc2c(s1)COCC2 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2nccc(-c3cccnc3)n2)nc(Nc2nc3c(s2)COCC3)n1 | sEH | 0 |
174,385,934 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCCC3OCCC3(C)C)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)nc1 | sEH | 0 |
252,797,821 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCc1cc(=O)[nH]c2ccccc12 | CC(C)(CCC#N)CNc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | HSA | 0 |
240,735,514 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Cl.NCCn1cnc2sccc2c1=O | O=C(CNc1nc(NCCn2cnc3sccc3c2=O)nc(Nc2ncc(Cl)cc2F)n1)N[Dy] | HSA | 0 |
133,489,051 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C1CC(CNc2nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)CN1 | HSA | 0 |
279,051,938 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CN)CC1=O | Cl.NCCC(=O)NCc1ccccc1 | CN1CC(CNc2nc(NCCC(=O)NCc3ccccc3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)CC1=O | sEH | 0 |
143,294,491 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Nc1ccc2nccnc2c1Br | O=C1CC(CNc2nc(Nc3ccc4nccnc4c3Br)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)CN1 | HSA | 0 |
248,459,737 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | CC(F)(F)CNc1nc(NCc2cn3cc(Br)ccc3n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
176,886,889 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Nc1nc(F)nc2nc[nH]c12 | Cc1ccc(Nc2nc(Nc3cc(I)ccc3C(=O)N[Dy])nc(Nc3nc(F)nc4nc[nH]c34)n2)c(CO)c1 | HSA | 0 |
277,945,996 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCSC1CCC1(O)CN | Nc1ccnc(-c2ccccc2)c1 | CCSC1CCC1(O)CNc1nc(Nc2ccc(CC(=O)N[Dy])cc2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | HSA | 0 |
254,007,449 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
63,334,665 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN(Cc1ccco1)Cc1ccccc1CN | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2ccccc2CN(C)Cc2ccco2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
5,429,839 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1CO | NCC1(CO)CC=CC1 | C#CC[C@H](Nc1nc(NCC2(CO)CC=CC2)nc(Nc2ncccc2CO)n1)C(=O)N[Dy] | HSA | 0 |
21,589,145 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(CC2COC(=O)N2)cc1 | COC(CN)C1CCCOC1 | CCCCC(Nc1nc(NCC(OC)C2CCCOC2)nc(Nc2ccc(CC3COC(=O)N3)cc2)n1)C(=O)N[Dy] | sEH | 0 |
130,064,772 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cl.NCC(F)(F)C(N)=O | Cc1cnc(Cl)cc1Nc1nc(NCC(F)(F)C(N)=O)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
225,519,435 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | NCC1(C2CC2)CCCO1 | C#CCOc1ccc(CNc2nc(NCC3(C4CC4)CCCO3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)cc1 | BRD4 | 0 |
183,569,267 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2ccc(C#N)cn2)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | sEH | 0 |
109,726,214 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCC[C@@H]4COC[C@H]4O)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
196,991,704 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cc1c(N)cccc1F | Cc1c(F)cccc1Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | HSA | 0 |
248,255,197 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(Nc3ccc4[nH]ncc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)CCSC1 | HSA | 0 |
10,546,661 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(O)CCCC1 | Nc1nccc(=O)[nH]1 | C=CC[C@H](Nc1nc(NCC2(O)CCCC2)nc(Nc2nccc(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
38,622,925 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | COC(CN)CC(N)=O.Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cc3n(n2)CCCO3)nc(NCC(CC(N)=O)OC)n1 | HSA | 0 |
88,937,831 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Nc1ccc(N2CCOCC2=O)cc1 | N#CC1=C(Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)CCC1 | sEH | 0 |
279,894,898 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | NCC1CN2CCN1CC2 | O=C1CCC(N2Cc3c(Nc4nc(NCC5CN6CCN5CC6)nc(N5CCCC[C@H]5C(=O)N[Dy])n4)cccc3C2=O)C(=O)N1 | HSA | 0 |
293,050,317 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3ncccc3CO)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
203,323,916 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc2cccnc2c1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc3cccnc3c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 0 |
31,646,303 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CC(CN)OC(C)(C)C.Cl | Cl.NCCNC(=O)c1ccccc1F | COc1cc(Nc2nc(NCCNC(=O)c3ccccc3F)nc(NCC(C)OC(C)(C)C)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
238,044,558 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NC1CCC(=O)CC1 | Nc1nccc(=O)[nH]1 | O=C1CCC(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3nccc(=O)[nH]3)n2)CC1 | BRD4 | 0 |
3,332,826 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | NCC12CC=CC(C1)OC2 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC(C)(F)F)nc(NCC23CC=CC(C2)OC3)n1 | BRD4 | 0 |
2,053,951 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)OCCCO2 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | C#CC[C@@H](Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2ccc3c(c2)OCCCO3)n1)C(=O)N[Dy] | HSA | 0 |
103,451,073 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | NCC1CCCn2ccnc21 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCC2CCCn3ccnc32)nc(Nc2nc(Cl)ccc2Cl)n1 | BRD4 | 0 |
41,320,374 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccncc3[N+](=O)[O-])nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)n[nH]1 | BRD4 | 0 |
88,904,796 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Nc1c(O)ncnc1O | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2c(O)ncnc2O)n1 | BRD4 | 0 |
291,309,162 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1ccc(C)c(CN)n1 | Cc1cn(-c2cc(Nc3nc(NCc4nc(C)ccc4C)nc(N4CCOC[C@@H]4C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
214,682,833 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cc1conc1CN | Cc1conc1CNc1nc(NCC(C)OC(C)(C)C)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | HSA | 0 |
94,574,477 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2ccc(-n3cccc3)cc2)n1 | sEH | 0 |
204,898,500 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Nc1cc[nH]c(=O)n1 | CC1(CCCCNc2nc(Nc3cc[nH]c(=O)n3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)OCCO1 | BRD4 | 0 |
45,762,777 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)C(=O)NCCN.Cl | Cn1nccc1[C@@H]1OCC[C@H]1CN | C=C(C)C(=O)NCCNc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | BRD4 | 0 |
79,956,202 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Nc1cn[nH]c1 | Cc1cnc(Cl)nc1Nc1nc(Nc2cn[nH]c2)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | HSA | 0 |
169,030,722 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | N#CC1=C(N)CCC1 | CNC(=O)C(O)CNc1nc(NC2=C(C#N)CCC2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
152,873,006 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | Cc1cc(CNc2nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)cc(Cl)n1 | sEH | 0 |
240,720,829 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCC(=O)N[Dy])nc(Nc4nc(Cl)cc(Cl)n4)n3)CC(=O)N2C)cnn1C | HSA | 0 |
65,327,347 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(F)cc(F)n1 | NCc1cnc(N2CCOCC2)c(F)c1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3nc(F)cc(F)n3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
133,603,887 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1ncnc2[nH]cnc12 | Cn1cncc1C(CNc1nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)nc(Nc2ncnc3[nH]cnc23)n1)N1CCCC1 | BRD4 | 0 |
178,138,161 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCC(O)c2ccc(Cl)s2)nc(NCC2(F)CCOC2)n1 | BRD4 | 0 |
5,548,212 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN1CCN(Cc2ccc(N)nc2)CC1 | COc1nc(Br)ccc1N | C=CCC(CC=C)(Nc1nc(Nc2ccc(CN3CCN(CC)CC3)cn2)nc(Nc2ccc(Br)nc2OC)n1)C(=O)N[Dy] | BRD4 | 0 |
282,118,674 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2nc(-c3cccnc3)cs2)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
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