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 |
|---|---|---|---|---|---|---|
19,158,850 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cc(=O)[nH]c2ccccc12 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | HSA | 0 |
242,306,595 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cc1nnc(N)s1 | Cl.NCC(F)(F)C(N)=O | Cc1nnc(Nc2nc(NCC(F)(F)C(N)=O)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)s1 | BRD4 | 0 |
61,293,287 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Nc1ccc2cn[nH]c2c1 | COc1cccc(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)c1F | sEH | 0 |
217,965,150 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cl.NCc1cccc2cc[nH]c12 | CC1(C)CC(CCNc2nc(NCc3cccc4cc[nH]c34)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)C(=O)N1 | BRD4 | 0 |
250,594,066 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NCCCNC(=O)C1CCC1 | C=CCSCCNc1nc(NCCCNC(=O)C2CCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
98,261,037 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COC1(C(F)(F)CNc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 0 |
232,220,878 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | NCc1ccc(C(=O)N2CCCC2)cc1 | CNC(=O)C(O)CNc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(N2CCCC2C(=O)N[Dy])n1 | HSA | 0 |
225,767,191 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Nc1ccc(CC2COC(=O)N2)cc1 | COc1cc(F)c(Cl)cc1Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | HSA | 0 |
148,279,244 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | CC(CN)N1CCC1 | CCOC(CNc1nc(NCC(C)N2CCC2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
152,825,891 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cn1nccc1[C@@H]1OCC[C@H]1CN | COc1ncccc1Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | sEH | 0 |
229,778,099 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)n1 | sEH | 0 |
65,485,721 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCOC(CN)CN(C)C | Cc1cnc(CN)s1 | CCOC(CNc1nc(NCc2ncc(C)s2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)CN(C)C | sEH | 0 |
3,407,550 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Nc1cncc(F)c1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ncccc2N(C)C)nc(Nc2cncc(F)c2)n1 | BRD4 | 0 |
141,567,424 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)ncc1[N+](=O)[O-] | HSA | 0 |
287,396,290 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(Nc2cc(Cl)ncn2)nc(Nc2nccc(-c3cccnc3)n2)n1 | HSA | 0 |
88,985,906 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NCC2(OCCO)CCC2)n1 | sEH | 0 |
254,525,579 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1ncc(Cl)cc1Cl | O=C(C[C@@H](Cc1cccs1)Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2ncc(Cl)cc2Cl)n1)N[Dy] | sEH | 0 |
214,978,911 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1nccs1 | Cc1cc(C)nc(Nc2nc(Nc3nccs3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
215,065,212 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Nc1ncnc(Cl)c1Cl | Cc1nc(Nc2nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])nc(Nc3ncnc(Cl)c3Cl)n2)ccc1Cl | BRD4 | 0 |
49,530,945 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cl.NCc1cnc(Cl)s1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(NCc2cnc(Cl)s2)n1 | BRD4 | 0 |
208,109,706 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(=O)Nc1cccc(Nc2nc(Nc3cccc(Br)c3C(=O)N[Dy])nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)n1 | BRD4 | 0 |
257,887,100 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCCCc1cc(=O)[nH][nH]1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)n1 | sEH | 0 |
38,576,974 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cl.NCC(=O)NCc1ccncc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCCc2nnc(C)s2)nc(NCC(=O)NCc2ccncc2)n1 | HSA | 0 |
203,038,674 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | N#Cc1cncnc1N | Cc1ccc(Nc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3ncncc3C#N)n2)cc1Br | BRD4 | 0 |
91,768,819 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2ccc(OC)c(C#N)c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
260,055,100 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCCC1CCOC1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCCC3CCOC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)sn1 | HSA | 0 |
93,615,187 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cnc(Br)cn2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | HSA | 0 |
179,237,617 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | HSA | 0 |
208,862,623 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ncco1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCCC2SCCS2)nc(Nc2ncco2)n1 | HSA | 0 |
43,110,321 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.Cl.NCCCN1CCNC(=O)C1 | CSc1ncc(Nc2nc(NCCCN3CCNC(=O)C3)nc(NCCS(=O)(=O)c3ccc(Cl)cc3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
249,064,301 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Nc1nc2ccc(Cl)cc2o1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2nc3ccccc3o2)nc(Nc2nc3ccc(Cl)cc3o2)n1)N[Dy] | sEH | 0 |
78,253,312 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(Nc2ccc(Cl)cn2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | HSA | 0 |
174,188,215 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
27,831,714 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCCN1C(=O)CCC1=O | Cl.NCCN1CCCS1(=O)=O | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCCN3C(=O)CCC3=O)nc(NCCN3CCCS3(=O)=O)n2)c1 | BRD4 | 0 |
187,255,834 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | HSA | 0 |
258,511,635 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 0 |
19,453,050 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cn1 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc(O)cn3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c(OC2CCOC2)c1 | BRD4 | 0 |
61,335,597 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.Nc1cc(O)ccn1 | CSc1ccc(CNc2nc(Nc3cc(O)ccn3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1C#N | BRD4 | 0 |
171,266,008 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | N#CC1=C(N)CCC1 | COC1CCC(CCNc2nc(NC3=C(C#N)CCC3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
138,108,791 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)ccc1C | sEH | 0 |
93,191,737 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCCCF)nc(NCc2cc3ccccc3[nH]c2=O)n1 | HSA | 0 |
153,974,931 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1cc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
150,837,545 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1cnccn1 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2cnccn2)n1 | sEH | 0 |
21,345,599 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCCCC(Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | sEH | 0 |
253,642,130 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | NCc1cc(C(F)F)on1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2ccc(-n3cccc3)cc2)n1)N[Dy] | sEH | 0 |
128,866,881 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)nc1C(C)C | BRD4 | 0 |
250,959,017 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Cn1ncc(C#N)c1N | Cc1cc(O)cc(C)c1Nc1nc(Nc2c(C#N)cnn2C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 0 |
264,290,004 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | BRD4 | 0 |
51,726,545 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | sEH | 0 |
39,694,839 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCCCN1CCNC(=O)C1 | Cl.Cn1cc(CN)c(Br)n1 | COc1cccc(Nc2nc(NCCCN3CCNC(=O)C3)nc(NCc3cn(C)nc3Br)n2)c1C(=O)N[Dy] | BRD4 | 0 |
8,337,531 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)cc1C(F)(F)F | Nc1nc(Cl)c2cc[nH]c2n1 | C=CCC[C@@H](Nc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1)C(=O)N[Dy] | BRD4 | 0 |
80,148,182 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | NCC1CC2(CC2)CO1 | NC(=O)NCCNc1nc(NCC2CC3(CC3)CO2)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | sEH | 0 |
59,396,452 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | NCc1nccs1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nccs2)nc(NCC2CC3(C2)CC3(F)F)n1 | HSA | 0 |
242,328,858 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1cncc(F)c1 | O=C(COc1cccc(-c2csc(Nc3nc(NCC4CCNC(=O)C4)nc(Nc4cncc(F)c4)n3)n2)c1)N[Dy] | BRD4 | 0 |
96,695,967 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCCC(=O)NCc1ccccc1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCCC(=O)NCc3ccccc3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
136,132,327 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(Nc3nc(Cl)ccc3Cl)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)cs1 | HSA | 0 |
279,600,510 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
193,650,170 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(NCc3cccc(C(F)(F)F)c3)n2)c(OC(F)(F)F)c1 | sEH | 0 |
160,549,375 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | CC(C)(C)c1cc(N)n[nH]1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1 | HSA | 0 |
158,858,073 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | COc1cc2c(cc1CN)OCO2 | COc1cc2c(cc1CNc1nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n1)OCO2 | BRD4 | 0 |
118,307,018 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | NCC1CCC2CC2C1 | NC(=O)c1cc(CNc2nc(NCC3CCC4CC4C3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
92,445,762 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1 | BRD4 | 0 |
291,461,871 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCC3CCCOC3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)c1Cl | BRD4 | 0 |
100,369,519 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | NCc1ccon1 | CN(C)c1ncccc1CNc1nc(NCc2ccon2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
13,145,922 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(CCCCN)OCCO1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCCCCC4(C)OCCO4)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n3)(C1)OC2 | BRD4 | 0 |
110,135,613 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | Cn1nccc1[C@@H]1OCC[C@H]1CN | CCOC(=O)c1cccnc1Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
155,898,620 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | CCOC(=O)c1cnc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
236,545,308 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCc1nccs1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3nccs3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)C1 | BRD4 | 0 |
23,014,364 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Nc1ccc2c(c1)CC(=O)N2 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC2(N(C)C)CCSC2)nc(Nc2ccc3c(c2)CC(=O)N3)n1 | sEH | 0 |
219,016,498 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(Nc2cnc(Cl)cc2C(=O)N[Dy])nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)n1)C1CCOCC1 | HSA | 0 |
198,546,726 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Cl.NCC1CCCOC1 | COc1ccc(CNc2nc(NCC3CCCOC3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
238,221,539 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | N#Cc1ccnc(N)c1 | NCc1ccccc1N1CCOCC1 | N#Cc1ccnc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)c1 | sEH | 0 |
235,744,037 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | N#Cc1cncnc1N | Cc1ccncc1Nc1nc(Nc2ncncc2C#N)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | sEH | 0 |
54,522,217 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NC[C@H]3C[C@H](c4nnc(C(C)C)[nH]4)C[C@H]3O)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1C | HSA | 0 |
24,453,271 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CCc1cccc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1C(=O)N[Dy] | HSA | 0 |
134,690,015 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | CS(=O)C1(CN)CCC1 | Cn1ccnc1Nc1nc(NCC2(S(C)=O)CCC2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
7,549,861 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncn1 | CS(=O)(=O)c1ccc(N)cc1 | C=CCC(Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc(Nc2ccncn2)n1)C(=O)N[Dy] | HSA | 0 |
244,119,450 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1nc(F)nc2nc[nH]c12 | CC1=CCN(CCNc2nc(Nc3nc(F)nc4nc[nH]c34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)CC1 | BRD4 | 0 |
141,831,019 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Cn1nnc(N)n1 | COC(C)(CCNc1nc(Nc2nnn(C)n2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1)OC | HSA | 0 |
164,745,924 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cl.Cl.NCc1ccc2ccccc2n1 | COc1cc(Br)ccc1Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | BRD4 | 0 |
94,029,734 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1cc(C#N)c(Nc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)s1 | sEH | 0 |
280,510,480 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCc3nc4cnccc4s3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)nc1Cl | HSA | 0 |
219,638,099 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | NC(=O)c1cc(CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)ccn1 | sEH | 0 |
192,151,134 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc([N+](=O)[O-])c(N)n1 | Nc1n[nH]c2cc(F)ccc12 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3O)nc(Nc3n[nH]c4cc(F)ccc34)n2)n1 | BRD4 | 0 |
62,199,082 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Cl.NC1CCC(=O)CC1 | CCN1C(=O)C[C@H](CNc2nc(NC3CCC(=O)CC3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)[C@H]1c1ccncc1 | HSA | 0 |
90,931,307 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2cnsc2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | sEH | 0 |
66,562,418 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
20,440,705 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccnc(-n2cncn2)c1 | NCCN1CCCOCC1 | CCC(C)C(Nc1nc(NCCN2CCCOCC2)nc(NCc2ccnc(-n3cncn3)c2)n1)C(=O)N[Dy] | HSA | 0 |
181,694,815 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(Br)cc4C(=O)N[Dy])nc(Nc4c5ccccc5nc5ccccc45)n3)cc12 | HSA | 0 |
230,933,034 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2ncc(Cl)cc2F)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
263,155,476 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCCCN2C(=O)CCC2=O)nc(NCCc2nnc3c(=O)[nH]ccn23)n1)N[Dy] | BRD4 | 0 |
162,034,646 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
262,707,133 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CN)CC1=O | Nc1nc2ccc(Cl)cc2s1 | CN1CC(CNc2nc(Nc3nc4ccc(Cl)cc4s3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)CC1=O | HSA | 0 |
24,765,270 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCc1c[nH]c2ccccc12 | COc1c(F)ccc(F)c1CN.Cl | CCc1cccc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(NCc3c[nH]c4ccccc34)n2)c1C(=O)N[Dy] | BRD4 | 0 |
165,655,317 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1ccncn1 | CC(CNc1nc(Nc2ccncn2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | BRD4 | 0 |
49,665,211 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | NCC1CS(=O)(=O)c2ccccc21 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(NCC2CS(=O)(=O)c3ccccc32)n1 | HSA | 0 |
33,023,505 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cc1cc(C#N)c(N)s1 | Nc1ccc(Cl)nc1Cl | COc1cc(Nc2nc(Nc3ccc(Cl)nc3Cl)nc(Nc3sc(C)cc3C#N)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
115,795,400 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCC4(SC)CCOCC4)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)on2)c1 | sEH | 0 |
8,733,426 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCSCCN | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | C=CCSCCNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N[C@H](CC=C)C(=O)N[Dy])n1 | BRD4 | 0 |
194,574,044 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1ccnc(Cl)n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3ccnc(Cl)n3)n2)nc1 | sEH | 0 |
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