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 |
|---|---|---|---|---|---|---|
176,819,910 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CSc1ccc(CNc2nc(Nc3cc(I)ccc3C(=O)N[Dy])nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1C#N | BRD4 | 1 |
188,467,824 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nc4ccc(Cl)cc4s3)nc(Nc3nccnc3Br)n2)cc1 | BRD4 | 1 |
187,834,011 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2nccnc2C)n1 | BRD4 | 1 |
19,456,188 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(OC(F)(F)F)c(Cl)c1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,614,056 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3F)n2)ncn1 | sEH | 1 |
139,344,186 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cccc(OC(F)F)c2)n1 | BRD4 | 1 |
267,771,339 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
241,278,637 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCn1cccnc1=O | O=C(COC[C@H]1CCCN1c1nc(NCCn2cccnc2=O)nc(NCc2cncc(F)c2)n1)N[Dy] | HSA | 1 |
82,301,663 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,789,685 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncncc3Br)nc(Nc3ncnc4[nH]ncc34)n2)CC1 | sEH | 1 |
103,611,838 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(Cl)c2cn[nH]c2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
158,995,888 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCc1noc2c1COCC2 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCc2noc3c2COCC3)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
16,600,692 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | Nc1ccc(N2CCCC2=O)cc1 | COc1ccc(CNc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
113,134,747 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4ccc(N5CCOCC5)c(F)c4)nc(N[C@H](C(=O)N[Dy])C4CCCC4)n3)cn2)CC1 | HSA | 1 |
83,860,613 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4c(s3)CCC4)nc(Nc3nccc(Cl)n3)n2)CC1 | sEH | 1 |
82,076,648 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | CC(CN)Sc1ccccc1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)Sc3ccccc3)n2)cnc1Br | sEH | 1 |
18,691,599 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(F)c(F)cc1N | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(Nc3cc(F)c(F)cc3C(=O)OC)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1 | BRD4 | 1 |
82,791,320 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nncs3)n2)cn1 | sEH | 1 |
17,650,143 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1CCC(CCN)CC1 | Cl.NCc1cc(Br)no1 | COC1CCC(CCNc2nc(NCc3cc(Br)no3)nc(NC(CC(C)C)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
1,848,574 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CN2CCN1CC2 | Cc1cc(CN)c(C)o1 | C#CC[C@@H](Nc1nc(NCc2cc(C)oc2C)nc(NCC2CN3CCN2CC3)n1)C(=O)N[Dy] | HSA | 1 |
121,308,585 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Nc1nc2ccc(Cl)cc2o1 | Cc1cc(O)ccc1Nc1nc(Nc2nc3ccc(Cl)cc3o2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
101,605,542 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | Nc1nc2cc(Br)ccn2n1 | COc1ccncc1CNc1nc(Nc2nc3cc(Br)ccn3n2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
187,874,202 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | NCc1ccsc1Br | O=C(N[Dy])c1ccc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(NCc3ccsc3Br)n2)cc1 | BRD4 | 1 |
117,370,351 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCc4cc(F)cc(F)c4)nc(N[C@H](CCC4CCCCC4)C(=O)N[Dy])n3)cn2)CC1 | HSA | 1 |
295,085,193 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
290,289,565 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
82,240,676 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cl.NCC1Cc2ccccc2NC1=O | Cn1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3Cc4ccccc4NC3=O)n2)c1C(F)F | sEH | 1 |
83,417,159 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
218,164,458 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCCC(O)C1CCCC1 | COc1ccc(Nc2nc(NCCC(O)C3CCCC3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 1 |
25,555,602 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.Cl.NCc1ccc[n+]([O-])c1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3ccc[n+]([O-])c3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
18,068,781 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NCc1ccc(CN2CCCC2=O)cc1 | CC(C)CC(Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
178,240,474 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCCN1CC2CCC1C2 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCCN2CC3CCC2C3)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
18,344,382 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cc1F | NCCC(=O)NCc1ccncc1 | CC(C)CC(Nc1nc(NCCC(=O)NCc2ccncc2)nc(Nc2ccc(F)cc2F)n1)C(=O)N[Dy] | BRD4 | 1 |
55,352,713 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCCc1ncc(Br)s1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCc2ncc(Br)s2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
82,383,425 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCc3noc4ccc(F)cc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C(C)(C)O1 | sEH | 1 |
168,050,285 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3cc(OC)ccc3O)n2)sc1C | sEH | 1 |
82,765,091 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(F)cn3)n2)c1 | sEH | 1 |
114,534,051 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.Cn1cc(N)ccc1=O | CN1CC(CCNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)CC1=O | BRD4 | 1 |
83,423,246 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCCc2ccno2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
16,598,703 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | CC(C)(C)c1ccc(O)c(N)c1 | COc1ccc(CNc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
152,906,365 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(O)cc4C)nc(Nc4c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c4I)n3)ccc2[nH]1 | HSA | 1 |
119,510,717 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cn1ccc2cc(N)ccc21 | Cn1ccc2cc(Nc3nc(NCCC4CSC4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)ccc21 | sEH | 1 |
92,146,376 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 1 |
82,399,724 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cn1cncc1C(CNc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)N1CCCC1 | sEH | 1 |
51,254,467 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | NCc1sncc1Br | Cc1cc(C)c(Nc2nc(NCc3sncc3Br)nc(NC[C@H]3C[C@H](c4nnc(C(C)C)[nH]4)C[C@H]3O)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
50,219,623 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCOC(=O)c1cccnc1Nc1nc(NCCC2C(=O)N(Cc3ccccc3C)N=C2CC)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | HSA | 1 |
50,869,041 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Cl.Cn1cc(N)ccc1=O | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
82,031,855 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cc1ccc(N)c(Cl)n1 | CSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C)nc3Cl)n2)cc1C#N | sEH | 1 |
82,702,622 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1ccc2nsnc2c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4nsnc4c3)nc(Nc3cccc4ncccc34)n2)CC1 | sEH | 1 |
265,615,722 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1cccnc1N | N#Cc1cccnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 1 |
28,112,415 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1noc2c1COCC2 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3noc4c3COCC4)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
89,618,444 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cl.NCC1CCC2(CCC2)CO1 | COc1cnc(CNc2nc(NCC3CCC4(CCC4)CO3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)cn1 | sEH | 1 |
13,990,366 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)nc1 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(F)nc2)n1)C(=O)N[Dy] | HSA | 1 |
82,080,767 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)n2)ncc1Cl | sEH | 1 |
287,587,363 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc(Cl)cc4F)nc(N4c5ccccc5C[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
190,775,245 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ncc(F)cc1[N+](=O)[O-] | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2F)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | HSA | 1 |
96,828,496 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | NCCC1CCOC1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCC2CCOC2)nc(Nc2ccc3c(c2)CNCC3)n1 | HSA | 1 |
83,245,229 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4c(C)sc(C)c4Br)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)sc2c1 | sEH | 1 |
181,323,811 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
83,405,813 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cl.NCc1cc(F)c(Cl)cc1F | O=C(NCCNc1nc(NCc2cc(F)c(Cl)cc2F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccc(Cl)cc1 | sEH | 1 |
240,838,048 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cl.NCc1nnc2ncccn12 | CC1(C)CC(CCNc2nc(NCc3nnc4ncccn34)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)C(=O)N1 | HSA | 1 |
81,930,611 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cc1cc(N)cnc1Br | COCCNC(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(Br)c(C)c2)n1 | sEH | 1 |
82,455,899 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC34CCCC(CO3)C4)n2)sc1Br | sEH | 1 |
82,282,124 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cl.NCc1ncon1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ncon3)nc(NCC3CCOC4(CCOCC4)C3)n2)CC1 | sEH | 1 |
34,244,761 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2cnccc2c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc4cnccc4c3)n2)c1 | HSA | 1 |
191,433,922 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCCCc2cc(=O)[nH][nH]2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 1 |
103,610,506 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1cc(OC)c(OC)cc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(OC)c(OC)cc2C(=O)OC)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
135,760,000 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCC=Cc2cccnc2)nc(NCc2nnc(-c3ccncc3)[nH]2)n1 | HSA | 1 |
26,260,933 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ncccc1N | Nc1ncnc2[nH]cnc12 | CCOC(=O)c1ncccc1Nc1nc(Nc2ncnc3[nH]cnc23)nc(NC(CC(=O)OC)C(=O)N[Dy])n1 | HSA | 1 |
82,334,675 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCCc4cc(Br)c(Br)s4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)cc12 | sEH | 1 |
285,636,245 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)c1 | sEH | 1 |
210,246,853 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3nccc(-c4cccnc4)n3)n2)s1 | HSA | 1 |
25,323,168 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1ccc(N)cc1OC | Cc1cc(N)ccc1F | COc1ccc(Nc2nc(Nc3ccc(F)c(C)c3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
53,060,170 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCC2CSC2)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
82,662,878 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CCCC4=O)n2)cc1 | sEH | 1 |
12,588,430 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4C(=O)SC(=Cc5cccs5)C4=O)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
131,146,740 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3c(C)ccnc3Cl)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c1 | BRD4 | 1 |
210,538,200 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COc1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)cc1OC | BRD4 | 1 |
266,821,105 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1conc1CN | Cc1conc1CNc1nc(Nc2cccc3cnccc23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 1 |
9,212,699 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ncnc2[nH]ncc12 | C=CC[C@@H](Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ncnc3[nH]ncc23)n1)C(=O)N[Dy] | sEH | 1 |
119,569,662 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3cccnc3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
261,200,928 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCc1ccccn1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCc2ccccn2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
177,004,285 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc[nH]n1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc[nH]n2)n1 | HSA | 1 |
151,964,487 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
116,352,759 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
284,866,500 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4nc(-c5ccncc5)no4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,305,445 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | CSc1ccc(CN)cc1C#N.Cl | CSc1ccc(CNc2nc(NCc3cnsc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
82,379,378 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])C1CCC(CNc2nc(NCC#Cc3cccnc3)nc(NCc3nnc4c(=O)[nH]ccn34)n2)CC1 | sEH | 1 |
111,499,204 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1cc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)nnc1Cl | HSA | 1 |
83,403,731 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCCN2CCCS2(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
162,838,012 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccon1 | O=C(O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(NCc3ccon3)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
89,066,778 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
250,365,331 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cc3cccnc3c3ncccc23)n1)N[Dy] | HSA | 1 |
258,832,582 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCCn1cnc2sccc2c1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCn4cnc5sccc5c4=O)nc(N[C@H](CC(=O)N[Dy])c4cccc(Cl)c4)n3)ccc2[nH]1 | HSA | 1 |
195,292,177 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1ccncc1[N+](=O)[O-] | COc1ccc(O)c(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3ccncc3[N+](=O)[O-])n2)c1 | HSA | 1 |
29,308,099 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1ncnc2[nH]ncc12 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
213,655,099 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cnccn1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cnccn2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | HSA | 1 |
202,063,664 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(F)cc4C(=O)N[Dy])n3)ccc21 | sEH | 1 |
83,342,888 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC(F)(F)C2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
271,849,505 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | sEH | 1 |
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