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 |
|---|---|---|---|---|---|---|
48,567,822 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCn1cnnn1 | Cl.Cl.NCCn1cccnc1=O | Cc1cc(Br)c(Nc2nc(NCCn3cnnn3)nc(NCCn3cccnc3=O)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
103,475,050 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3nccc4cccnc34)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)n1 | HSA | 0 |
167,138,425 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | NCCC(=O)NCc1ccncc1 | Cc1sc(C)c(CNc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c1Br | HSA | 0 |
86,130,733 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1ccc2c(c1)CC(=O)N2 | CC1(C)CC(CCNc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)C(=O)N1 | HSA | 0 |
209,869,445 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc4c(ccn4C)c3)n2)cn1 | sEH | 0 |
165,020,307 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3cnsc3)nc(Nc3cccc(N4CCOCC4)c3)n2)c1 | BRD4 | 0 |
37,761,404 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.NCC1CNC(=O)C1 | COc1ccc([C@H](Nc2nc(NCC3CNC(=O)C3)nc(Nc3cnc(C#N)c(C(F)(F)F)c3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
141,868,030 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | Nc1n[nH]c2c(F)c(F)ccc12 | COc1cc(C)c(Nc2nc(Nc3n[nH]c4c(F)c(F)ccc34)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)cn1 | HSA | 0 |
152,905,617 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | NCc1cn2cccc(F)c2n1 | Cc1cc(O)cc(C)c1Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | BRD4 | 0 |
109,296,113 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1cc(F)ccc1Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | sEH | 0 |
166,527,377 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3nccc(=O)[nH]3)n2)c1 | sEH | 0 |
190,473,286 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 0 |
147,874,184 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Nc1cc(Cl)ncn1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2c[nH]c3ccccc23)nc(Nc2cc(Cl)ncn2)n1 | sEH | 0 |
234,608,244 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Cl)ncc1N | Cc1cc(Nc2nc(Nc3cnc(Cl)cc3C)nc(N3CC(C(=O)N[Dy])C3)n2)n(C(C)C)n1 | BRD4 | 0 |
65,464,902 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCC1COCCN1CCN.Cl.Cl | Cl.NCc1nc(-c2ccco2)n[nH]1 | CCC1COCCN1CCNc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
230,553,732 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
62,182,728 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CC1CC(CN)C(C)O1 | Cl.Cl.NCC#Cc1cccnc1 | CC1CC(CNc2nc(NCC#Cc3cccnc3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)C(C)O1 | BRD4 | 0 |
71,787,024 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ccc2cnccc2c1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3ccc4cnccc4c3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)nc2c1CCCC2 | BRD4 | 0 |
185,086,243 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3ccc4c(c3)OCCCO4)n2)nc1Cl | HSA | 0 |
155,587,698 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4ccc(-n5cccc5)cc4)nc(Nc4c(OC(F)(F)F)cccc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
130,905,041 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
61,487,052 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCCN2CCS(=O)CC2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 0 |
201,572,987 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | CCOCCCN | CCOCCCNc1nc(Nc2cccc(NC(C)=O)n2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
119,951,694 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1cc[nH]c(=O)n1 | CCOC(CNc1nc(Nc2cc[nH]c(=O)n2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)CN(C)C | BRD4 | 0 |
290,787,225 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1ccc(Cl)nc1Cl | O=C(N[Dy])[C@H]1CCN1c1nc(Nc2cccc(OC(F)F)c2)nc(Nc2ccc(Cl)nc2Cl)n1 | BRD4 | 0 |
260,949,254 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NCC1CCCC2(CCC2)C1O | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCC4CCCC5(CCC5)C4O)nc(N[C@H](CC(=O)N[Dy])c4cccs4)n3)CC(=O)N2C)cnn1C | sEH | 0 |
288,795,572 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | CC1CCCC(CNc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)O1 | sEH | 0 |
239,068,941 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCCNC(=O)c1cnccn1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCNC(=O)c3cnccn3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)n1 | BRD4 | 0 |
210,166,747 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])c1cccc(Nc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3ccc4cc(Br)ccc4c3)n2)c1 | HSA | 0 |
211,881,941 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2ncccc2F)nc(Nc2ncnc(=O)[nH]2)n1 | sEH | 0 |
103,807,685 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(S(C)(=O)=O)cc4)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 0 |
266,929,356 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Cc1ccc(CN)c(OC2CCOC2)c1 | C=C1CCC(CNc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CC1 | BRD4 | 0 |
97,131,827 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Nc1nc2cccc(Br)n2n1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2nc3cccc(Br)n3n2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
175,803,937 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1ccc(O)c(CNc2nc(Nc3cc(F)ccc3C(=O)N[Dy])nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)n1 | HSA | 0 |
183,768,997 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)c(C)o1 | HSA | 0 |
39,189,212 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3ncc(F)cn3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
227,145,625 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | NCC1(C2CC2)CCCO1 | N#CC1(NC(=O)CNc2nc(NCC3(C4CC4)CCCO3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)CC1 | HSA | 0 |
264,585,108 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)n1 | BRD4 | 0 |
242,976,115 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | HSA | 0 |
284,737,450 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | NCCN1CCCOCC1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCCN2CCCOCC2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
25,720,078 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.NCc1cscc1C(F)(F)F | Nc1ccc2nsnc2c1 | CN(c1nc(NCc2cscc2C(F)(F)F)nc(Nc2ccc3nsnc3c2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 0 |
69,876,589 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN1CC2(CCC1CN)CC2.Cl.Cl | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCC3CCC4(CC4)CN3C)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)sc1Br | HSA | 0 |
167,450,861 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCCC(O)C3CCCC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)c1 | sEH | 0 |
99,784,651 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n1)CC2 | HSA | 0 |
37,102,171 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(CN)c1c(Cl)cccc1Cl | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COc1ccc([C@H](Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
292,313,481 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1nccc(=O)[nH]1 | Cc1c(CNc2nc(Nc3nccc(=O)[nH]3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)oc2ccc(F)cc12 | BRD4 | 0 |
282,452,241 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cc1nc(CN)oc1C.Cl.Cl | COc1cccc(F)c1CNc1nc(NCc2nc(C)c(C)o2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
108,512,365 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCc2cocn2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | HSA | 0 |
231,430,819 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC2(c3ccncc3)CC2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | HSA | 0 |
148,015,840 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | HSA | 0 |
29,273,312 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Cc1cc(N)nn1C | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2cc(C)n(C)n2)n1 | sEH | 0 |
203,199,245 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 0 |
76,716,436 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | Cc1sc(C)c(CNc2nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)nc(NC3(C(=O)N[Dy])CCC3)n2)c1Br | HSA | 0 |
1,110,025 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)Nc1cccc(N)n1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | C#CC[C@@H](Nc1nc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)nc(Nc2cccc(NC(C)=O)n2)n1)C(=O)N[Dy] | HSA | 0 |
78,000,713 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])C1(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3ccncc3[N+](=O)[O-])n2)CCCC1 | sEH | 0 |
88,172,370 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | COc1cnc(N)cn1 | COc1cnc(Nc2nc(Nc3cncc(Cl)n3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
103,328,355 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | NCc1nc2ccccc2s1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)n1 | BRD4 | 0 |
271,857,775 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cc(C2CC2)[nH]n1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2cc(C3CC3)[nH]n2)n1)N[Dy] | HSA | 0 |
283,618,376 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCc3cnc(F)cc3C)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)ccc1Cl | sEH | 0 |
37,263,558 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COCCNC(=O)CN.Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC(=O)NCCOC)nc(N[C@H](C(=O)N[Dy])c2ccc(OC)cc2)n1 | BRD4 | 0 |
252,035,895 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(C)nn2-c2ccccc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | BRD4 | 0 |
224,611,090 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1cc(C#N)cnc1N | COC(=O)c1cc(Nc2nc(Nc3ncc(C#N)cc3C)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)ccc1F | HSA | 0 |
141,768,674 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cn1nccc1N | CN(C)c1ncccc1CNc1nc(Nc2ccnn2C)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | sEH | 0 |
96,007,966 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.Nc1ncns1 | CN(C)c1nc(Cl)c(CNc2nc(Nc3ncns3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)s1 | HSA | 0 |
19,698,561 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC#CCN | NCc1ccc(NC(=O)c2ccco2)cc1 | CCC#CCNc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NC(C(=O)N[Dy])C(C)CC)n1 | BRD4 | 0 |
215,904,561 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Nc1cc(CO)ccn1 | COC(=O)c1ccc(Nc2nc(Nc3cc(CO)ccn3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)cc1O | BRD4 | 0 |
221,127,700 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])c1cncc(Nc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3ncc(Cl)c(Cl)n3)n2)n1 | HSA | 0 |
100,065,329 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | sEH | 0 |
41,922,952 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1nnc2n1CCOCC2 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | HSA | 0 |
5,174,436 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc2c1OCO2 | Nc1cc(F)cc(F)c1 | C#CC[C@H](Nc1nc(NCc2cccc3c2OCO3)nc(Nc2cc(F)cc(F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
121,864,287 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
142,379,218 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCC1CN2CCN1CC2 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCC2CCC(C(F)F)CC2)nc(NCC2CN3CCN2CC3)n1 | HSA | 0 |
33,675,538 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1cccc2cnccc12 | Cl.Cl.N=C(N)CCCN | COc1cc(Nc2nc(NC(=N)CCCN)nc(Nc3cccc4cnccc34)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
267,837,834 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
198,984,939 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2ccc(Cl)cc2C(=O)N[Dy])nc(Nc2cccc(F)c2C#N)n1)C1CCOC1 | BRD4 | 0 |
250,270,919 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.NCC1OCCc2ccsc21 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCC2OCCc3ccsc32)n1)N[Dy] | sEH | 0 |
186,858,220 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | NCCC1CCOC1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CCOC3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)cc1[N+](=O)[O-] | HSA | 0 |
200,975,958 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCc2cnsc2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | BRD4 | 0 |
70,215,678 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NC[C@@H]4CCO[C@H]4c4cn[nH]c4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(C#N)c4)n3)c2cc1OC | BRD4 | 0 |
160,791,953 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCc4cc(F)c(Cl)cc4F)nc(Nc4cc(Br)ccc4C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | sEH | 0 |
37,964,501 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(N2CCCC2=O)cc1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(N[C@H](C(=O)N[Dy])c3ccc(OC)cc3)n2)cc1C | sEH | 0 |
85,804,607 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@H](Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2nc3ccc(Cl)cc3s2)n1)C1CCCC1 | sEH | 0 |
17,249,414 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1F | Nc1ccc(F)c(C(F)(F)F)c1 | CC(C)(C)OCC(Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2ccc(F)c(Cl)c2F)n1)C(=O)N[Dy] | sEH | 0 |
160,603,593 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cc1sc(CCNc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)nc1-c1ccccc1 | BRD4 | 0 |
12,522,267 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.N#Cc1ccc(CN)nc1 | Nc1ccc(Cl)cc1F | CC(C)(C)OC(=O)CC(Nc1nc(NCc2ccc(C#N)cn2)nc(Nc2ccc(Cl)cc2F)n1)C(=O)N[Dy] | BRD4 | 0 |
224,200,582 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)nc(Nc2cc(Cl)cnc2Cl)n1)Oc1ccccc1C | HSA | 0 |
71,021,221 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COC(C)(CCN)OC | Cc1cnc(F)c(CN)c1 | COC(C)(CCNc1nc(NCc2cc(C)cnc2F)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1)OC | HSA | 0 |
252,275,823 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)CC1 | BRD4 | 0 |
52,860,871 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | NCc1cccs1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cccs2)nc(NCC2CC3CC2C2CC32)n1 | HSA | 0 |
105,886,446 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Nc1nc2ccccc2[nH]1 | COC1(C(F)(F)CNc2nc(Nc3nc4ccccc4[nH]3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 0 |
110,597,558 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCC3CC4CC3C3CC43)nc(Nc3ccc4[nH]c(=O)[nH]c4c3)n2)C1 | sEH | 0 |
10,058,076 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc2c(cc1CN)OCO2 | Cl.NCCNC(N)=O | C=CC[C@H](Nc1nc(NCCNC(N)=O)nc(NCc2cc3c(cc2OC)OCO3)n1)C(=O)N[Dy] | BRD4 | 0 |
54,394,965 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccncc1Cl | Cl.NCC1C=CCC1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCC3C=CCC3)nc(Nc3ccncc3Cl)n2)c1C | BRD4 | 0 |
201,911,393 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | NCCc1coc2ccccc12 | Cc1cc(F)ncc1CNc1nc(NCCc2coc3ccccc23)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
11,530,248 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
195,303,717 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3cc(OC)ccn3)n2)n1 | BRD4 | 0 |
161,918,356 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2ccc(O)cc2Cl)n1 | HSA | 0 |
135,925,547 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | CSSCCN.Cl | CSSCCNc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | sEH | 0 |
73,858,032 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2cc(Cl)ncn2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1)OC | BRD4 | 0 |
113,971,471 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCc2nnc3ncccn23)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
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