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 |
|---|---|---|---|---|---|---|
276,583,165 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2ccc3[nH]ncc3c2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | HSA | 0 |
17,340,528 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccccc1-c1nnn[nH]1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CC(C)(C)OCC(Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2ccccc2-c2nnn[nH]2)n1)C(=O)N[Dy] | BRD4 | 0 |
16,535,006 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cnc(N)cn1 | Nc1ncnc2c1ncn2C1CCCCO1 | COC(=O)c1cnc(Nc2nc(Nc3ncnc4c3ncn4C3CCCCO3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cn1 | sEH | 0 |
255,560,362 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)n1 | HSA | 0 |
159,609,728 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCC(F)(F)CC2CC2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
193,352,928 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cl.NCC1CC2CC1C1CC21 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(NCC3CC4CC3C3CC43)n2)c(OC(F)(F)F)c1 | BRD4 | 0 |
166,201,172 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cl.Cl.NCCc1nccn1C(F)F | O=C1NC(=O)[C@H](CCCNc2nc(NCCc3nccn3C(F)F)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)N1 | sEH | 0 |
105,149,773 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.NCC1CC2CC1C1CC21 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCC2CC3CC2C2CC32)nc(NCC2CC3CC2C2CC32)n1 | HSA | 0 |
50,776,723 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)n1 | HSA | 0 |
212,418,949 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | C=CCOCCN | C=CCOCCNc1nc(Nc2ncc(F)cn2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | HSA | 0 |
92,575,987 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2nccc(Cl)n2)n1 | HSA | 0 |
174,346,918 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)CC1 | HSA | 0 |
98,012,763 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ncc(Cl)cc3F)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
158,115,315 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | NCc1cnc(N2CCOCC2)c(F)c1 | CN(CCNc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1)C1CCOCC1 | BRD4 | 0 |
159,601,232 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | COC(=O)c1cnc(N)cn1 | COC(=O)c1cnc(Nc2nc(NCC(=O)N3CCCO3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)cn1 | sEH | 0 |
60,767,261 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cc(Br)ccc1CO | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(Nc3cc(Br)ccc3CO)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)s1 | sEH | 0 |
110,352,504 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | NCC1CC2(CC2)CO1 | CSCc1nnc(CNc2nc(NCC3CC4(CC4)CO3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)[nH]1 | BRD4 | 0 |
15,814,416 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.NCC1CC(CC(N)=O)CO1 | Nc1ccc(F)cc1Cl | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCC3CC(CC(N)=O)CO3)nc(Nc3ccc(F)cc3Cl)n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 0 |
46,607,910 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)nc1C(C)C | BRD4 | 0 |
16,469,369 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCS(=O)(=O)N1CC(CN)C1.Cl | CC1Cc2cc(CN)ccc2O1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3ccc4c(c3)CC(C)O4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)C1 | sEH | 0 |
246,597,662 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | NCc1nc2c(s1)CCCCC2 | Cc1cc(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)on1 | sEH | 0 |
71,102,368 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COc1ccccc1OCCCCN | Cc1cc(N)cc(F)c1 | COc1ccccc1OCCCCNc1nc(Nc2cc(C)cc(F)c2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
122,441,884 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1ncc(Cl)cc1F | Cc1cnc(Nc2nc(Nc3ncc(Cl)cc3F)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
77,184,710 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CN1CCN(Cc2ccc(Nc3nc(Nc4ccc(N5CCC(N6CCOCC6)CC5)cc4)nc(NC4(C(=O)N[Dy])CCC4)n3)cc2C(F)(F)F)CC1 | sEH | 0 |
77,213,068 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)nc(NC3(C(=O)N[Dy])CCC3)n2)n[nH]1 | HSA | 0 |
278,899,830 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nncs1 | Nc1cc(F)ccn1 | O=C(Cc1ccc(Nc2nc(Nc3cc(F)ccn3)nc(Nc3nncs3)n2)cc1)N[Dy] | BRD4 | 0 |
176,075,745 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(NCc2nnc3ncccn23)n1 | BRD4 | 0 |
221,770,637 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])c1ccncc1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCC2(Cc3ccccc3)CC2)n1 | sEH | 0 |
60,718,713 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCc1c(F)cccc1N1CCCC1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cccc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NCc3c(F)cccc3N3CCCC3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
78,392,497 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | NCc1cccnc1OC(F)F | O=C(N[Dy])C1(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3nc(-c4cccnc4)cs3)n2)CCCC1 | HSA | 0 |
117,590,878 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cncnc4)nc(N[C@H](CCC4CCCCC4)C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
115,652,234 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | NCC1CCCn2ccnc21 | COC(=O)c1cc(O)cc(Nc2nc(NCC3CCCn4ccnc43)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c1 | sEH | 0 |
142,320,532 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)ccc1Cl | HSA | 0 |
49,519,926 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1ncc(Cl)cc1Cl | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2ncc(Cl)cc2Cl)n1 | BRD4 | 0 |
81,605,368 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])C1(Nc2nc(NCCc3nc4c(s3)COCC4)nc(Nc3cccc4[nH]ccc34)n2)CCc2ccccc21 | HSA | 0 |
102,144,217 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)C1 | HSA | 0 |
159,860,037 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | N#Cc1cc(F)ccc1N | N#Cc1cc(F)ccc1Nc1nc(NCc2c[nH]c3ccccc23)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
140,287,462 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2c(F)cccc2F)n1 | HSA | 0 |
25,247,391 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COC(=O)c1ccnc(N)c1 | NCc1noc2c1COCC2 | COC(=O)c1ccnc(Nc2nc(NCc3noc4c3COCC4)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
129,286,838 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3nc4c(s3)CCCCC4)nc(NCC3(CO)CC=CC3)n2)C1 | sEH | 0 |
268,475,392 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)N[Dy] | HSA | 0 |
216,468,691 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(NCC23CCCC(CO2)C3)n1 | HSA | 0 |
1,464,492 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ncc1Cl | Cl.Cl.NCC(=O)Nc1nccs1 | C#CC[C@@H](Nc1nc(NCC(=O)Nc2nccs2)nc(Nc2cc(C)c(Cl)cn2)n1)C(=O)N[Dy] | BRD4 | 0 |
107,652,312 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | BRD4 | 0 |
96,313,663 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)oc1C | HSA | 0 |
227,695,929 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4nc5ccc(C(=O)N[Dy])cc5s4)nc(Nc4noc5ccc(F)cc45)n3)n2n1 | BRD4 | 0 |
104,114,492 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOC1CCS(=O)(=O)C1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | sEH | 0 |
237,820,263 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CS(=O)C1(CN)CCC1 | Nc1nc2cc(Br)ccn2n1 | CS(=O)C1(CNc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3nc4cc(Br)ccn4n3)n2)CCC1 | BRD4 | 0 |
133,198,766 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | CC(C)(C)c1ccc(O)c(N)c1 | COc1cnc(CNc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)cn1 | sEH | 0 |
226,787,249 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | NCCNC(=O)c1cccnc1 | COC(=O)c1cc(Nc2nc(NCCNC(=O)c3cccnc3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)ccc1C | sEH | 0 |
280,745,527 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(NCC2CCC(C(F)F)CC2)nc(N2CCC[C@H]2C(=O)N[Dy])n1)NCCN1CCOCC1 | HSA | 0 |
235,915,497 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCCC2CCCC2(F)F)nc(NCc2ccc(-n3cncn3)cc2)n1 | BRD4 | 0 |
20,331,211 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC1=NC(=O)CS1 | CC1=CCN(CCN)CC1.Cl.Cl | CCC(C)C(Nc1nc(NCCN2CC=C(C)CC2)nc(NC2=NC(=O)CS2)n1)C(=O)N[Dy] | HSA | 0 |
102,108,776 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | NCC1CCC2CC2C1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CCC3CC3C2)nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 | sEH | 0 |
256,503,598 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cc1Br | HSA | 0 |
179,340,992 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(NCc4nc5ccccc5o4)nc(Nc4cc5ccccc5cc4C(=O)N[Dy])n3)cc21 | sEH | 0 |
19,010,340 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cc(Br)cc2cccnc12 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCc2cc(Br)cc3cccnc23)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)Cn1cccn1 | BRD4 | 0 |
10,596,502 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC[C@]1(CO)COC[C@H]2CCCN21 | COCCNC(=O)CN.Cl | C=CC[C@H](Nc1nc(NCC(=O)NCCOC)nc(NC[C@]2(CO)COC[C@H]3CCCN32)n1)C(=O)N[Dy] | HSA | 0 |
158,444,519 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
39,190,890 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | CC(C)(C)c1ocnc1CN.Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ncoc2C(C)(C)C)nc(Nc2ncc([N+](=O)[O-])cn2)n1 | BRD4 | 0 |
212,569,422 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | NCc1ccccc1CN1CCCC1=O | CCOCCCNc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | BRD4 | 0 |
148,390,599 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | NC1COC1 | COCc1ccc(Nc2nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])nc(NC3COC3)n2)cc1 | BRD4 | 0 |
78,395,360 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(Nc4nc(Cl)cc(Cl)n4)nc(NC4(C(=O)N[Dy])CCCC4)n3)c2)CC1 | sEH | 0 |
125,045,606 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.Nc1ccc(O)cc1Cl | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2ccc(O)cc2Cl)n1 | sEH | 0 |
177,772,957 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | CC1(CN)CCC2(CC1)OCCO2 | COC(=O)c1cccc(Nc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
230,901,232 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(Nc2cncc(Cl)n2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | HSA | 0 |
136,757,951 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C1CC(CNc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)CN1 | sEH | 0 |
256,294,974 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1ccc(N)cn1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(Nc3ccc(OC)nc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)n1 | BRD4 | 0 |
77,945,866 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(NC2(C(=O)N[Dy])CCCC2)n1 | HSA | 0 |
74,654,007 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCC2CCCC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
188,512,051 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Nc1ccccc1-c1nnn[nH]1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3ccccc3-c3nnn[nH]3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)CC1 | HSA | 0 |
23,136,939 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | COC(=O)c1c[nH]nc1N | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2ccc(OC)c(C#N)c2)nc(Nc2n[nH]cc2C(=O)OC)n1 | BRD4 | 0 |
268,981,802 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3ccc4ncoc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)nc1C | sEH | 0 |
78,879,824 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C)n2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
63,413,443 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COCCNC(=O)CN.Cl | Nc1nccc(=O)[nH]1 | COCCNC(=O)CNc1nc(Nc2nccc(=O)[nH]2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
165,192,778 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | N#CC1=C(N)CCC1 | Cn1cc(-c2ccccc2CNc2nc(NC3=C(C#N)CCC3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)cn1 | HSA | 0 |
88,012,883 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2cc(Cl)ncn2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | sEH | 0 |
290,249,457 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3nnc(C)s3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
181,503,039 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2cccc3cc[nH]c23)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1)NCc1ccccc1 | BRD4 | 0 |
266,328,753 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccc[n+]([O-])c2)nc(NCC(O)COc2cccc(Cl)c2Cl)n1)N[Dy] | BRD4 | 0 |
199,790,757 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cc(C)ccn4)nc(Nc4ccc(Cl)nc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
13,164,315 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CC)(CN)OC | Cc1ccc(N)c(Cl)n1 | CCC(CC)(CNc1nc(Nc2ccc(C)nc2Cl)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)OC | BRD4 | 0 |
119,742,935 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(Nc2cc(-c3cccc(Br)c3)no2)nc(Nc2cccc3ocnc23)n1 | sEH | 0 |
24,360,750 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1ccc(N)cc1Br | COC(=O)c1occc1N | CCc1cccc(Nc2nc(Nc3ccc(C)c(Br)c3)nc(Nc3ccoc3C(=O)OC)n2)c1C(=O)N[Dy] | BRD4 | 0 |
95,630,624 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | sEH | 0 |
8,495,582 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)cc(F)c1 | COC(=O)c1cncc(N)c1 | C=CCC[C@@H](Nc1nc(Nc2cc(F)cc(F)c2)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 0 |
142,660,608 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | C=CCOCCCN | C=CCOCCCNc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
227,327,212 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1ccc2c(c1)CCCC2=O | N#Cc1ccnc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c1 | HSA | 0 |
94,750,352 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2ncc([N+](=O)[O-])cn2)n1 | sEH | 0 |
159,621,284 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | NCC1CCN(c2ccncc2)CC1 | NC(=O)C1=NOC(CNc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)C1 | sEH | 0 |
38,616,095 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.NCC(F)(F)C(F)(F)F | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCn2cnc3ccsc3c2=O)nc(NCC(F)(F)C(F)(F)F)n1 | sEH | 0 |
266,787,806 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2ccc3c(c2)CNCC3)n1)N[Dy] | sEH | 0 |
186,076,305 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Nc1cc(Br)ccn1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cc(Br)ccn3)nc(Nc3cc(Cl)nnc3Cl)n2)cc1F | BRD4 | 0 |
276,255,959 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(C[C@H]1CCCN1c1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(NCCS(=O)(=O)C2CCOCC2)n1)N[Dy] | sEH | 0 |
277,600,995 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N4Cc5ccccc5C[C@@H]4CC(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
255,550,148 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCNC(=O)c1ccno1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NCCNC(=O)c2ccno2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 0 |
106,631,260 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)cs1 | HSA | 0 |
254,762,402 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cn2)n1)N[Dy] | sEH | 0 |
59,634,559 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1cccc2ncccc12 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2cccc3ncccc23)n1 | HSA | 0 |
89,940,568 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | NCCC1CSC1 | O=C(NCCNc1nc(NCCC2CSC2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1)c1ccc(Cl)cc1 | HSA | 0 |
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