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 |
|---|---|---|---|---|---|---|
81,026,920 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | NCC1CSCCN1Cc1ccccc1 | Cc1ccccc1-c1csc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)n1 | HSA | 0 |
126,803,737 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3nc(C)cs3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1 | HSA | 0 |
228,841,173 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Nc1nc(F)cc(F)n1 | CC(CNc1nc(Nc2nc(F)cc(F)n2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)N1CCC1 | BRD4 | 0 |
240,518,312 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(CNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)N[Dy] | sEH | 0 |
151,129,669 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NCCc2coc3ccccc23)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1)C(=O)N1CCCC1 | HSA | 0 |
98,236,177 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1nc(Cl)ncc1Cl | COC(=O)c1ccc(Nc2nc(Nc3nc(Cl)ncc3Cl)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1OC | HSA | 0 |
75,107,912 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | sEH | 0 |
207,156,543 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1cc(CO)ccn1 | CN1CCN(CCNc2nc(Nc3cc(CO)ccn3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)CC1 | BRD4 | 0 |
27,638,904 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cccc(OCCCN)c1C.Cl | Cc1cc(N)n(C(C)C)n1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCCOc3cccc(C)c3C)nc(Nc3cc(C)nn3C(C)C)n2)c1 | BRD4 | 0 |
178,371,001 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCCc3coc4ccccc34)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)C(C)O1 | HSA | 0 |
4,043,757 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | CC12CCC(CN)(C1)OC2.Cl | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCN2CC3CCC2C3)nc(NCC23CCC(C)(CO2)C3)n1 | BRD4 | 0 |
103,383,383 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nsnc2c1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2ccc3nsnc3c2)n1 | sEH | 0 |
231,740,520 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Nc1ccncc1Cl | O=C(N[Dy])c1cnc(Nc2nc(NCCCCN3CCCC3)nc(Nc3ccncc3Cl)n2)s1 | BRD4 | 0 |
14,668,364 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.Cl.NCc1cn[nH]c1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCc3cn[nH]c3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)c(=O)[nH]1 | sEH | 0 |
35,179,763 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CS(=O)CCCCN | NCC(c1cccc(F)c1)N1CCOCC1 | COc1ccc(C[C@H](Nc2nc(NCCCCS(C)=O)nc(NCC(c3cccc(F)c3)N3CCOCC3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
253,894,515 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NC[C@H]4C[C@H](c5nnc(C(C)C)[nH]5)C[C@H]4O)nc(N[C@@H](CC(=O)N[Dy])Cc4cccs4)n3)ccc12 | BRD4 | 0 |
242,127,482 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COc1ccc(N)cc1[N+](=O)[O-] | Cc1cc(N)nn1C | COc1ccc(Nc2nc(Nc3cc(C)n(C)n3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)cc1[N+](=O)[O-] | sEH | 0 |
222,647,444 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cc1cscc1CN | Cc1ccc(Nc2nc(NCc3cscc3C)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)cc1Br | sEH | 0 |
293,616,528 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Nc1cncnc1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCC(F)(F)C(F)(F)F)nc(Nc2cncnc2)n1 | BRD4 | 0 |
283,765,091 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCc2cccc(-n3ccnn3)c2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | sEH | 0 |
199,803,699 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1cnc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
75,987,519 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(NC2(C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
126,721,464 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1cc(C)nc(Nc2nc(NCc3cncc(Br)c3C)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
60,377,142 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1ccc(CN)n1C | Cc1cccc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(NCc3ccc(C)n3C)n2)c1C(=O)N[Dy] | BRD4 | 0 |
142,346,804 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.Cl.NCc1nccn1-c1ccccc1 | N#Cc1ncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)cc1C(F)(F)F | sEH | 0 |
142,223,095 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCCCN3C(=O)CCC3=O)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)CCOCC1 | HSA | 0 |
199,762,700 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCc4cc(Br)cc5cccnc45)nc(Nc4ccc(Cl)nc4C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
248,732,923 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cc1c(F)cccc1Nc1nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
148,503,043 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Nc1nnc(S)s1 | Cc1cc(=O)oc2cc(Nc3nc(Nc4nnc(S)s4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)ccc12 | HSA | 0 |
104,821,300 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Nc1ccccc1-c1nnn[nH]1 | COc1c(F)cccc1Nc1nc(Nc2ccccc2-c2nnn[nH]2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | HSA | 0 |
257,909,336 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCc1c(F)cccc1N1CCCC1 | COc1cc(N)ccn1 | COc1cc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccn1 | sEH | 0 |
232,539,763 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(N3CCCC3C(=O)N[Dy])n2)nn1 | HSA | 0 |
198,965,743 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1ccc(N2CCOCC2=O)cc1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2ccc(O)cc2Cl)n1 | HSA | 0 |
42,489,591 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | C#CCOc1cccc(CN)c1.Cl | Nc1nccc(-c2cccnc2)n1 | C#CCOc1cccc(CNc2nc(Nc3nccc(-c4cccnc4)n3)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
43,861,691 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | Cc1conc1CN | COc1ccccc1OCCCCNc1nc(NCc2nocc2C)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | sEH | 0 |
268,670,820 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2cscc2C(F)(F)F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | BRD4 | 0 |
89,418,800 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CCC#CCNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
102,667,146 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | COc1ccc(CNc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
252,798,584 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1n[nH]c2ncccc12 | CC(C)(CCC#N)CNc1nc(Nc2n[nH]c3ncccc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | sEH | 0 |
2,150,899 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(F)cn1 | Nc1ccc2c(c1)COC2=O | C#CC[C@@H](Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ncc(F)cn2)n1)C(=O)N[Dy] | HSA | 0 |
12,075,968 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CC)(CN)OC | NCC1CSCCN1Cc1ccccc1 | CCC(CC)(CNc1nc(NCC2CSCCN2Cc2ccccc2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1)OC | sEH | 0 |
163,348,883 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Nc1ccc2c(c1)COC2=O | O=C(O)c1cc(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(Nc3cnc(Cl)cc3Cl)n2)cc(C(=O)N[Dy])c1 | sEH | 0 |
142,759,272 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | BRD4 | 0 |
154,001,160 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | NCC1CCC2CC2C1 | Cc1ccc(C#N)cc1Nc1nc(NCC2CCC3CC3C2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
135,183,662 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1cc([N+](=O)[O-])c(Cl)cc1N | CCC(CNc1nc(Nc2cc(Cl)c([N+](=O)[O-])cc2C)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 0 |
38,627,898 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | CC(CN)Sc1ccccc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc3ccccc3n2)nc(NCC(C)Sc2ccccc2)n1 | BRD4 | 0 |
119,163,212 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cn(-c2cc(Nc3nc(Nc4cc(C)c([N+](=O)[O-])cn4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
134,870,857 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
65,782,292 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cccnc1NC(=O)CCN.Cl.Cl | NCC1(C2CC2)CCCO1 | Cc1cccnc1NC(=O)CCNc1nc(NCC2(C3CC3)CCCO2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
226,420,725 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4nc5c(s4)CCCC5)nc(Nc4ccc(Cl)nc4)n3)nc2c1 | BRD4 | 0 |
165,810,606 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | COC1(C(F)(F)CNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)CCOCC1 | BRD4 | 0 |
194,832,535 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2ccc(C(=O)N[Dy])cn2)n1)Sc1ccccc1 | HSA | 0 |
118,330,894 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCc2noc3ccc(F)cc23)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
119,520,997 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | NCCc1coc2ccccc12 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCCc2coc3ccccc23)nc(NCCN2CC3CCC2C3)n1 | HSA | 0 |
256,867,871 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)o1 | sEH | 0 |
119,619,662 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cc(N3CCCC3)ccn2)n1 | sEH | 0 |
75,122,854 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1c(O)ncnc1O | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2c(O)ncnc2O)n1 | HSA | 0 |
273,186,638 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCc2ccccc2N2CCOCC2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
279,595,003 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1nc(Cl)c2[nH]cnc2n1 | Cn1ccnc1Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
289,436,906 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(NC2COC2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
278,468,869 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1cnc2n1CCOC2 | COc1cc(CN)c2ccccc2n1 | COc1cc(CNc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)c2ccccc2n1 | HSA | 0 |
273,779,642 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CSc1ccc(CN)cc1C#N.Cl | COC(=O)c1scnc1N | COC(=O)c1scnc1Nc1nc(NCc2ccc(SC)c(C#N)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | sEH | 0 |
196,440,096 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1n[nH]c2cc(Cl)ccc12 | Cc1c(CNc2nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])nc(Nc3n[nH]c4cc(Cl)ccc34)n2)oc2ccc(F)cc12 | BRD4 | 0 |
210,400,816 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | Cn1nccc1N | CCS(=O)CCNc1nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)nc(Nc2ccnn2C)n1 | HSA | 0 |
125,389,042 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CCOC(=O)c1cnc(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
140,764,865 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | NC[C@]1(CO)COC[C@H]2CCCN21 | COCc1ccc(Nc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)cc1 | sEH | 0 |
114,678,749 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | CC12CCC(CN)(C1)OC2.Cl | COc1cnc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)nc1 | sEH | 0 |
74,326,561 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | COc1cc(C)c(Nc2nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
111,771,424 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | CC1CCCC(CN)O1 | CC1CCCC(CNc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)O1 | HSA | 0 |
17,092,129 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CC2(CC2)CO1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCC3CC4(CC4)CO3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)o1 | HSA | 0 |
77,596,857 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cl.NCC1OCCc2ccsc21 | COc1cc(CNc2nc(NCC3OCCc4ccsc43)nc(NC3(C(=O)N[Dy])CCCC3)n2)c(Br)cn1 | BRD4 | 0 |
154,399,500 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(NCCc3coc4ccccc34)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
12,097,280 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ncccc1N | COC[C@H](CN)OC | CCOC(=O)c1ncccc1Nc1nc(NC[C@@H](COC)OC)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
272,390,921 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1nc(F)nc2nc[nH]c12 | CC(=O)c1ccc(Nc2nc(Nc3nc(F)nc4nc[nH]c34)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)c(F)c1 | sEH | 0 |
230,842,177 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc4c(c3)OCO4)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c1 | HSA | 0 |
161,525,477 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1ccc(F)c(C(F)(F)F)c1 | COc1ccccc1OCCCCNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | sEH | 0 |
17,305,120 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)OCCCO2 | Nc1ccc(Cl)cc1F | CC(C)(C)OCC(Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(Nc2ccc(Cl)cc2F)n1)C(=O)N[Dy] | HSA | 0 |
172,868,000 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC4(CO)CC5C=CC4C5)nc(Nc4cc(F)c(Br)cc4C(=O)N[Dy])n3)cc2)ccn1 | sEH | 0 |
216,911,208 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NCC(=O)NCc1ccncc1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC(=O)NCc3ccncc3)nc(Nc3cccnc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
246,427,402 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | CN(C)C1(CN)CCSC1 | COC(CNc1nc(NCC2(N(C)C)CCSC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1)CC(N)=O | HSA | 0 |
150,107,089 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)c(F)c1 | HSA | 0 |
134,631,065 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCCn2cnnn2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
181,110,280 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2ccc(OC)c(OC)c2C)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
225,086,366 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCc2cnc3n2CCOC3)nc(NCC2OCCc3ccsc32)n1 | sEH | 0 |
65,731,161 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(N)ccc1Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(Nc2nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)ccc1Cl | BRD4 | 0 |
47,553,390 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(F)c(C#N)c2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1 | BRD4 | 0 |
287,678,738 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | CC(CNc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 0 |
279,707,796 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCc3cc(=O)c(O)co3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
241,375,473 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | NCc1cccs1 | O=C(COC[C@H]1CCCN1c1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2cccs2)n1)N[Dy] | BRD4 | 0 |
131,519,607 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | COc1cnc(N)nc1 | COc1cnc(Nc2nc(NCCc3coc4ccccc34)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)nc1 | BRD4 | 0 |
114,904,046 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2ncc[nH]2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1)S(C)=O | sEH | 0 |
89,127,252 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(Nc3ccc(-n4cncn4)cc3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)CCN1 | BRD4 | 0 |
56,577,580 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccsc1.O=C(O)C(=O)O | Cn1ccc(S(=O)(=O)NCCN)c1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(Nc3ccsc3)n2)cc1 | HSA | 0 |
275,303,773 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)C1 | HSA | 0 |
277,505,485 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCCN2CC[C@@H](O)C2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1)N[Dy] | HSA | 0 |
119,932,051 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | NCc1ccccc1N1CCOCC1 | CCN(CCCNc1nc(NCc2ccccc2N2CCOCC2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)S(C)(=O)=O | HSA | 0 |
227,668,450 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3ncc(F)cn3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc1Cl | HSA | 0 |
109,746,094 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCc4cc(=O)c(O)co4)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)ccc2N1 | HSA | 0 |
219,356,342 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(Nc2nc(NCc3c(C)cc(C)[nH]c3=O)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)n(-c2ccccc2)n1 | sEH | 0 |
87,024,252 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@H](Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2ccc3c(c2)OCCCO3)n1)C1CCCCC1 | BRD4 | 0 |
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