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 |
|---|---|---|---|---|---|---|
94,639,389 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c(C)c1Cl | BRD4 | 0 |
110,882,220 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)n(-c2ccccc2)n1 | BRD4 | 0 |
2,273,766 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CN)Oc1ccccc1C.Cl | CCS(=O)CCN.Cl | C#CC[C@@](C)(Nc1nc(NCCS(=O)CC)nc(NCC(CC)Oc2ccccc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
174,747,937 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | NCc1cc(C(F)F)on1 | Cc1nc(CNc2nc(NCc3cc(C(F)F)on3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)oc1C | HSA | 0 |
23,967,119 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | C#CCOc1cccc(CN)c1.Cl | Cc1ccc(N)c(Cl)n1 | C#CCOc1cccc(CNc2nc(Nc3ccc(C)nc3Cl)nc(Nc3cccc(CC)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
255,344,297 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1C | sEH | 0 |
162,756,835 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Cc1conc1CN | Cc1cnc(Nc2nc(NCc3nocc3C)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)s1 | HSA | 0 |
117,663,182 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Nc1ccc2c(c1)CNC2=O | C=C(C)COCCNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
185,174,063 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | NCc1ccon1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccon3)nc(Nc3ncc(Cl)c(Cl)n3)n2)cc1Cl | sEH | 0 |
122,371,700 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | NCc1cn(C(F)F)c2ccccc12 | Cc1cc(F)ncc1CNc1nc(NCc2cn(C(F)F)c3ccccc23)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 0 |
204,414,962 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | NCCC1CCOC1 | O=C(N[Dy])c1cc(Nc2nc(NCCC3CCOC3)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)ccc1[N+](=O)[O-] | sEH | 0 |
174,349,721 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | NCCC(=O)NCc1ccncc1 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCCC(=O)NCc4ccncc4)nc(Nc4cc(F)cc(F)c4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
268,752,889 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCC3(OCCO)CCC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c(C)[nH]1 | HSA | 0 |
69,131,191 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)sc1Br | HSA | 0 |
226,730,378 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cc1cc(N)nnc1Cl | CCON(C)C(=O)CNc1nc(Nc2cc(C)c(Cl)nn2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | sEH | 0 |
70,536,024 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1ccc2[nH]ccc2c1 | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(NCc3ccc4[nH]ccc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)s1 | BRD4 | 0 |
174,227,001 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2cccnc2Cl)n1 | BRD4 | 0 |
134,926,816 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | NCc1ccsc1Br | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCc2ccsc2Br)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | HSA | 0 |
23,977,536 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | C=C(Cl)CN.Cl | Nc1ncnc2[nH]cnc12 | C=C(Cl)CNc1nc(Nc2cccc(CC)c2C(=O)N[Dy])nc(Nc2ncnc3[nH]cnc23)n1 | BRD4 | 0 |
206,996,086 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | NCc1ccsc1Br | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4ccsc4Br)nc(Nc4nnc(S)s4)n3)ccc2c1 | HSA | 0 |
52,666,416 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | N#Cc1cnc2c(C#N)cnn2c1N | Cc1cc(Nc2nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])nc(Nc3c(C#N)cnc4c(C#N)cnn34)n2)n(C(C)C)n1 | BRD4 | 0 |
91,035,465 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Nc1ncnc2[nH]ncc12 | O=C(NCCNc1nc(Nc2ncnc3[nH]ncc23)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1)c1ccno1 | BRD4 | 0 |
61,246,957 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cl.Cn1cc(CN)c(Br)n1 | COc1c(F)cccc1Nc1nc(NCc2cn(C)nc2Br)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | HSA | 0 |
128,407,783 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 0 |
186,285,043 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc(C(=O)N[Dy])c(F)c4)nc(Nc4ncccc4F)n3)nc12 | HSA | 0 |
244,826,410 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | CS(=O)CC(O)CN.Cl | CS(=O)CC(O)CNc1nc(NC[C@@H]2CCC(=O)N2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
43,837,516 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)cc1C#N.Cl | Cl.NCc1nnc2c(=O)[nH]ccn12 | COc1ccc(CNc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cc1C#N | HSA | 0 |
127,171,554 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(NCc2c[nH]c3ccccc23)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | BRD4 | 0 |
122,644,000 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCc2ccno2)nc(Nc2ncc(-c3ccccc3)s2)n1 | HSA | 0 |
54,920,030 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCCCc4nnc(C)s4)nc(Nc4cc(C(=O)N[Dy])ccc4C)n3)cc2)ccn1 | sEH | 0 |
5,888,172 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ncccc1N | Nc1nc(Cl)c2cc[nH]c2n1 | C=CCC(CC=C)(Nc1nc(Nc2nc(Cl)c3cc[nH]c3n2)nc(Nc2cccnc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
137,989,592 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.Cl.NCc1ccc2ccccc2n1 | N#Cc1ncc(Nc2nc(NCc3ccc4ccccc4n3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)cc1C(F)(F)F | sEH | 0 |
195,693,616 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(NCc3noc4ccc(F)cc34)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)CCC1 | HSA | 0 |
96,145,740 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2cc(-c3cccc(OC)c3)no2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 0 |
150,452,781 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Nc1ccc2nccn2c1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2ccc3nccn3c2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
147,721,788 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.NCCNC(=O)c1ccno1 | O=C(NCCNc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1)c1ccno1 | BRD4 | 0 |
74,309,459 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COCOCCCNc1nc(NCC(=O)NCCN2CCOCC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
276,628,852 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(Nc3cccc4ncccc34)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)c1 | HSA | 0 |
166,085,665 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NC[C@@H]4CCO[C@H]4c4cn[nH]c4)nc(Nc4cc(C(=O)N[Dy])ccc4C(F)(F)F)n3)ccc12 | HSA | 0 |
24,041,975 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC1(CCCCN)OCCO1 | NCc1cnc(-c2ccccc2)o1 | CCc1cccc(Nc2nc(NCCCCC3(C)OCCO3)nc(NCc3cnc(-c4ccccc4)o3)n2)c1C(=O)N[Dy] | sEH | 0 |
157,143,903 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cl.NCC(=O)NC1CCC1 | COc1ccc(Cl)c(Nc2nc(NCC(=O)NC3CCC3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
241,127,449 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1ccc2c(c1)CCCC2=O | Cc1cc(F)ncc1CNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
29,022,878 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Nc1c(F)cccc1F | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NC2=C(C#N)CCC2)nc(Nc2c(F)cccc2F)n1 | sEH | 0 |
20,489,687 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-c2cnco2)cc1 | CC(C)NC(=O)NCCN.Cl.Cl | CCC(C)C(Nc1nc(NCCNC(=O)NC(C)C)nc(Nc2ccc(-c3cnco3)cc2)n1)C(=O)N[Dy] | sEH | 0 |
60,316,578 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1ccc(N)cc1Br | Nc1c2ccccc2nc2ccccc12 | Cc1ccc(Nc2nc(Nc3cccc(C)c3C(=O)N[Dy])nc(Nc3c4ccccc4nc4ccccc34)n2)cc1Br | BRD4 | 0 |
231,696,094 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])c1cnc(Nc2nc(NCC(O)COc3ccccc3Br)nc(NCC(O)c3ccncc3)n2)s1 | HSA | 0 |
188,770,623 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | CN1CC(CN)CC1=O | COc1cnc(Nc2nc(NCC3CC(=O)N(C)C3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cn1 | BRD4 | 0 |
71,922,038 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | Cl.NCc1ccc[nH]c1=O | C=CCOCCCNc1nc(NCc2ccc[nH]c2=O)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
136,856,174 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(NCc4noc5ccc(F)cc45)nc(Nc4c(C(=O)N[Dy])cc(Cl)c(Br)c4F)n3)nc12 | sEH | 0 |
74,600,255 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | NCCc1ncc(Br)s1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCc2ncc(Br)s2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1 | sEH | 0 |
236,619,426 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COC(C)(CCN)OC | COC1(OC)CC(CN)C1 | COC(C)(CCNc1nc(NCC2CC(OC)(OC)C2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1)OC | BRD4 | 0 |
23,055,102 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Nc1nccc(Cl)n1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2ccc(C)c(C(=O)OC)c2)nc(Nc2nccc(Cl)n2)n1 | BRD4 | 0 |
5,631,494 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(OC)c(OC)cc1N | Nc1nnc(S)s1 | C=CCC(CC=C)(Nc1nc(Nc2nnc(S)s2)nc(Nc2cc(OC)c(OC)cc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 0 |
263,973,807 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1nc(Cl)c2cc[nH]c2n1 | CSc1ccc(CNc2nc(Nc3nc(Cl)c4cc[nH]c4n3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1C#N | BRD4 | 0 |
204,383,210 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])c1cc(Nc2nc(NCc3ccc[nH]c3=O)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)ccc1[N+](=O)[O-] | sEH | 0 |
55,852,749 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cnc(CN)cn1.Cl.Cl | Cl.NCc1ncon1 | COc1cnc(CNc2nc(NCc3ncon3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cn1 | BRD4 | 0 |
164,038,187 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | NCc1sncc1Br | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCCOCC(F)F)nc(NCc3sncc3Br)n2)c1 | sEH | 0 |
225,153,634 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NC3=NC(=O)CS3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)nn1 | HSA | 0 |
239,485,902 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc(Cl)c(F)c1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)nc1C | BRD4 | 0 |
116,346,162 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Nc1nnc(S)s1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(Nc2cc(F)cc(F)c2)nc(Nc2nnc(S)s2)n1 | BRD4 | 0 |
237,011,728 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Nc1ncnc(Cl)c1Cl | O=C(CC(Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2ncnc(Cl)c2Cl)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
77,049,138 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])C1(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(NCc3cn4cc(Br)ccc4n3)n2)CCC1 | BRD4 | 0 |
43,954,421 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)nnc1Cl | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3cc(C)c(Cl)nn3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c(Cl)n1 | sEH | 0 |
14,772,769 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1)N1CCCC1 | HSA | 0 |
83,723,855 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(N4CCOCC4)cn3)n2)cc1C | sEH | 0 |
135,282,462 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cn1ncc(C#N)c1N | COC(=O)c1cnc(Nc2nc(Nc3c(Br)cccc3C(=O)N[Dy])nc(Nc3c(C#N)cnn3C)n2)cn1 | BRD4 | 0 |
30,572,653 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1cc(F)ccn1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCC3CC(C)(C)NC3=O)nc(Nc3cc(F)ccn3)n2)cn1 | HSA | 0 |
287,988,141 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Nc1cc(N2CCCC2)ccn1 | Cc1cc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)ccc1O | BRD4 | 0 |
102,177,875 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1ccc(O)cn1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ccc(O)cn2)nc(Nc2cc(Cl)cnc2Cl)n1 | sEH | 0 |
28,704,034 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1cc(N)on1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(C)no2)nc(Nc2cc(C)no2)n1 | HSA | 0 |
37,875,638 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(N[C@H](C(=O)N[Dy])c2ccc(OC)cc2)n1 | sEH | 0 |
30,854,770 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cl.NCCOC1CCS(=O)(=O)C1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)n2)cn1 | HSA | 0 |
52,667,507 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3cc(C)c(Cl)cn3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
185,974,307 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCCC(O)C3CCCC3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)n1 | sEH | 0 |
55,250,017 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | NCC(O)COc1cccc(Cl)c1Cl | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCN2CC3CCC2C3)nc(NCC(O)COc2cccc(Cl)c2Cl)n1 | HSA | 0 |
91,888,342 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | CS(=O)(=O)Nc1cccc(N)c1 | Cc1cc(Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)on1 | HSA | 0 |
219,167,642 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1cn2nc(Cl)ccc2n1 | COC(=O)c1cc(Nc2nc(Nc3cn4nc(Cl)ccc4n3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)ccc1F | sEH | 0 |
119,653,816 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)o1 | HSA | 0 |
271,553,947 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Cl.NCC1Cc2ccccc2NC1=O | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n1 | HSA | 0 |
153,971,256 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cc(F)cc(Nc2nc(NCCNC(=O)NC(C)C)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
158,100,515 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1ncccc1C=O | CCS(=O)(=O)N1CC(CNc2nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])nc(Nc3ncccc3C=O)n2)C1 | sEH | 0 |
177,414,738 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
117,073,316 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCc4cncc(F)c4)nc(N[C@H](CCC4CCCCC4)C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
273,927,987 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | O=C(C[C@H](Nc1nc(NCC=Cc2cccnc2)nc(NCCN2C(=O)c3ccccc3S2(=O)=O)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 0 |
259,980,257 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cn1ccc2cc(N)ccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cn1ccc2cc(Nc3nc(Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)ccc21 | sEH | 0 |
269,085,027 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2nccnc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1)OC | BRD4 | 0 |
25,144,101 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC1CN(c2cc(CN)ccn2)CCO1 | NCCc1ccncc1F | CC1CN(c2cc(CNc3nc(NCCc4ccncc4F)nc(N(C)[C@@H](CC4CCCCC4)C(=O)N[Dy])n3)ccn2)CCO1 | BRD4 | 0 |
236,538,247 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CCON(CC)C(=O)CN.Cl | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCC(=O)N(CC)OCC)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)[nH]n1 | HSA | 0 |
269,079,519 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | NCC1CS(=O)(=O)c2ccccc21 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2ncccc2CO)n1)N[Dy] | BRD4 | 0 |
277,588,084 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1ccsc1.O=C(O)C(=O)O | O=C(C[C@H]1Cc2ccccc2CN1c1nc(Nc2ccsc2)nc(Nc2cc(Cl)ncn2)n1)N[Dy] | HSA | 0 |
120,005,941 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | CC(CN)c1c(Cl)cccc1Cl | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | HSA | 0 |
152,834,953 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)sn1 | HSA | 0 |
91,179,244 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCCC(=O)NC2CCCC2)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | HSA | 0 |
252,042,276 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | Cc1nc(CN)sc1C | Cc1cc(Nc2nc(NCc3nc(C)c(C)s3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)ncn1 | BRD4 | 0 |
70,877,981 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CC(CN)S(N)(=O)=O.Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | CC(CNc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1)S(N)(=O)=O | sEH | 0 |
233,601,982 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1sc(N)c(C#N)c1C | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1sc(Nc2nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)nc(N3CCC(C(=O)N[Dy])C3)n2)c(C#N)c1C | HSA | 0 |
159,854,819 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCc3c(Br)cncc3Br)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)c(=O)[nH]1 | sEH | 0 |
116,282,566 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCc4cc(F)cc(F)c4)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
103,569,999 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Nc1ncnc2c1ncn2C1CCCCO1 | CC1(C)OB(c2ccc(Nc3nc(Nc4ncnc5c4ncn5C4CCCCO4)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 0 |
157,934,932 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ncc(Cl)cc2Cl)n1 | HSA | 0 |
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