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 |
|---|---|---|---|---|---|---|
66,007,790 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cl.NCc1cnc(Cl)s1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cnc(Cl)s3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1 | sEH | 0 |
234,417,486 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COC(=O)c1cc(N)ccc1F | Nc1ccc(-c2ccccc2)cn1 | COC(=O)c1cc(Nc2nc(Nc3ccc(-c4ccccc4)cn3)nc(N3CC(C(=O)N[Dy])C3)n2)ccc1F | BRD4 | 0 |
144,356,795 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | COCOCCCN | COCOCCCNc1nc(NCC2(F)CCCCC2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
77,474,791 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | CN(CCN)C1CCOCC1 | CCON(C)C(=O)CNc1nc(NCCN(C)C2CCOCC2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | HSA | 0 |
40,203,238 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cccc(N2CCCC2)c1 | Nc1ccnc(-c2ccccc2)c1 | COc1cccc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3ccnc(-c4ccccc4)c3)n2)c1C(=O)N[Dy] | HSA | 0 |
204,021,010 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | Nc1nc2ccccc2o1 | COc1ccnc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3nc4ccccc4o3)n2)n1 | HSA | 0 |
87,511,262 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1cccc(OCCCN)c1C.Cl | Cc1cc(Nc2nc(NCCCOc3cccc(C)c3C)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
145,043,033 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | NCc1cccc(C(=O)N2CCCC2)c1 | CN1CC(CCNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)CC1=O | sEH | 0 |
125,505,482 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | NCc1cnc(-c2ccccc2)s1 | COCC1(CNc2nc(NCc3cnc(-c4ccccc4)s3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)CCCCC1 | sEH | 0 |
64,435,042 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN1CCN(CCN)CC1 | Nc1ccncc1[N+](=O)[O-] | CN1CCN(CCNc2nc(Nc3ccncc3[N+](=O)[O-])nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
47,820,169 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc4ncoc4c3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)c1 | HSA | 0 |
47,762,302 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2ccc(F)cn2)n1 | HSA | 0 |
262,101,486 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Nc1ccc(-c2cnco2)cc1 | O=C(C[C@@H]1CCCN1c1nc(NCCn2cnnn2)nc(Nc2ccc(-c3cnco3)cc2)n1)N[Dy] | BRD4 | 0 |
218,444,857 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC(F)(F)C4CC4)nc(Nc4ccnc(C(=O)N[Dy])c4)n3)ccc2O1 | HSA | 0 |
57,861,099 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOCCCN | Cl.NCC1OCCc2ccsc21 | CCOCCCNc1nc(NCC2OCCc3ccsc32)nc(Nc2ccc(C)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
182,385,662 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cc1nccnc1Nc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | sEH | 0 |
194,007,340 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cl.NCc1ccsc1C(F)(F)F | CC1(F)CCN(CCNc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)C1 | HSA | 0 |
53,912,564 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cn1c(CN)n[nH]c1=O | Nc1ccc(Cl)cc1F | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3n[nH]c(=O)n3C)nc(Nc3ccc(Cl)cc3F)n2)c1C | sEH | 0 |
114,184,473 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1nnc(S)s1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2nnc(S)s2)n1)C1CCCCC1 | BRD4 | 0 |
103,513,536 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | NCc1ccc(F)nc1 | C=CCOCCNc1nc(NCc2ccc(F)nc2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | BRD4 | 0 |
258,162,698 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ncc(-c2ccccc2)s1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3ncc(-c4ccccc4)s3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)sc1Br | sEH | 0 |
214,674,699 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(Nc4cccc([N+](=O)[O-])c4C(=O)N[Dy])nc(Nc4nc5ccccc5c5c4ncn5CC(C)C)n3)ccc2n1 | BRD4 | 0 |
162,176,057 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | sEH | 0 |
224,135,012 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])c1sc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(NC[C@]3(CO)COC[C@H]4CCCN43)n2)nc1C(F)(F)F | sEH | 0 |
239,887,701 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1nc[nH]n1 | COC(C)(CNc1nc(NCC(=O)N[Dy])nc(Nc2nc[nH]n2)n1)C1CC1 | BRD4 | 0 |
181,448,277 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | BRD4 | 0 |
129,167,934 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(NCCNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1)c1ccno1 | BRD4 | 0 |
80,344,546 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1nnn[nH]1 | O=C(N[Dy])C1(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3nnn[nH]3)n2)CCOCC1 | HSA | 0 |
95,282,208 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NCc2ccncc2C(F)(F)F)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
206,286,907 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cc(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)ncc1Cl | HSA | 0 |
221,687,119 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cnccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
171,852,504 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2cc(F)cc(F)c2)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | BRD4 | 0 |
172,783,903 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCCn2cnc3sccc3c2=O)nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)n1 | HSA | 0 |
158,741,782 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCCC2SCCS2)nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)n1 | HSA | 0 |
91,000,795 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | Nc1nccc(=O)[nH]1 | O=C1Nc2ccccc2CC1CNc1nc(Nc2nccc(=O)[nH]2)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | HSA | 0 |
69,489,750 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(Cl)c(F)c(Cl)c1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cc(Cl)c(F)c(Cl)c4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)n2)cc1 | BRD4 | 0 |
23,484,074 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cl.NCc1ccc[nH]c1=O | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCc2ccc[nH]c2=O)n1 | sEH | 0 |
187,141,479 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cl.NCCn1cnnn1 | O=C(N[Dy])c1ccc(Nc2nc(NCCn3cnnn3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)cc1[N+](=O)[O-] | BRD4 | 0 |
22,789,531 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cccnc1F | Cc1cnc(CN)s1 | CCOc1cc(Nc2nc(NCc3ncc(C)s3)nc(Nc3cccnc3F)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
290,052,894 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | NC1COC1 | COc1cc(Nc2nc(NC3COC3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
22,840,495 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ncc(Cl)cc1Cl | Cc1cc(Cl)nc(Cl)c1N | CCOc1cc(Nc2nc(Nc3ncc(Cl)cc3Cl)nc(Nc3c(C)cc(Cl)nc3Cl)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
123,741,225 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)n1 | BRD4 | 0 |
110,538,097 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCc3cn[nH]c3)nc(NCc3ncccc3F)n2)C1 | HSA | 0 |
9,211,472 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | CN(C)c1cccnc1CN | C=CC[C@@H](Nc1nc(NCc2ncccc2N(C)C)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | sEH | 0 |
52,717,002 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1cnc(Cl)cc1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
61,801,512 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 0 |
245,944,396 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1)N[Dy] | HSA | 0 |
227,897,377 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCc1ccnc(-n2cncn2)c1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 0 |
19,559,455 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)cc(Cl)n1 | CC1CCCC(CN)O1 | CC1CCCC(CNc2nc(Nc3nc(Cl)cc(Cl)n3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)O1 | HSA | 0 |
86,811,305 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Nc1ccc2nccnc2c1 | O=C(N[Dy])[C@H](Nc1nc(NCC23CCCC(CO2)C3)nc(Nc2ccc3nccnc3c2)n1)C1CCCCC1 | sEH | 0 |
116,770,874 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.Cl.NCc1nc2cnccc2s1 | COC(C)(CNc1nc(NCc2nc3cnccc3s2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1)C1CC1 | sEH | 0 |
76,609,368 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | NCCc1nccc(C2CC2)n1 | Cc1cc(C)c(CNc2nc(NCCc3nccc(C4CC4)n3)nc(NC3(C(=O)N[Dy])CCC3)n2)c(=O)[nH]1 | BRD4 | 0 |
155,427,564 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cl.Cl.NCCn1cccnc1=O | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCCn2cccnc2=O)nc(NC2COC2)n1 | BRD4 | 0 |
43,896,192 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSC1(CN)CCOCC1.Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | CSC1(CNc2nc(NCCn3cc(C4CC4)nn3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)CCOCC1 | BRD4 | 0 |
172,689,196 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCC3(F)CCOC3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
117,486,189 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2ccncc2[N+](=O)[O-])n1 | BRD4 | 0 |
99,406,037 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | CC1CCc2nc(CN)sc2C1 | COc1ccc(Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | sEH | 0 |
50,580,458 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCC3CCN(C(N)=O)C3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c(Cl)n1 | sEH | 0 |
124,553,377 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(Nc2cc(C)cc(F)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)OC | HSA | 0 |
189,316,794 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cn(C(F)F)c4ccccc34)nc(NCc3nnc4c(=O)[nH]ccn34)n2)c(C(F)(F)F)c1 | BRD4 | 0 |
217,820,253 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4ccncn4)nc(Nc4cccnc4C(=O)N[Dy])n3)c2cc1OC | BRD4 | 0 |
141,055,219 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2ncc[nH]2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | HSA | 0 |
54,808,124 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3C)nc(Nc3cccc(Br)c3C)n2)o1 | sEH | 0 |
144,970,957 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | NCc1nc2c(s1)CCCCC2 | CC1(CCCCNc2nc(NCc3nc4c(s3)CCCCC4)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)OCCO1 | HSA | 0 |
63,701,824 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cnsc1 | Nc1ccc(F)c(Cl)c1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCc3cnsc3)nc(Nc3ccc(F)c(Cl)c3)n2)cc1 | HSA | 0 |
139,206,095 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(Nc4cc(Br)ccn4)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)sc2C1 | sEH | 0 |
164,364,352 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)c1 | HSA | 0 |
179,849,408 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Nc1ccc2nccnc2c1Br | CC1CN(S(=O)(=O)CCNc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3ccc4nccnc4c3Br)n2)CC(C)O1 | sEH | 0 |
125,213,143 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2cn3nc(Cl)ccc3n2)n1 | HSA | 0 |
289,482,518 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCCC2SCCS2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | sEH | 0 |
160,208,947 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CN(CC(F)(F)F)C(=O)CN.Cl | CC(CNc1nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1)S(N)(=O)=O | HSA | 0 |
241,310,413 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(NCC(=O)N3CCCO3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)CC1 | HSA | 0 |
88,068,677 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1cnc(Br)cn1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2ccc(F)nc2)nc(Nc2cnc(Br)cn2)n1 | sEH | 0 |
164,766,239 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1cccc2oc(CCN)nc12.Cl.Cl | COc1ccc(CNc2nc(NCCc3nc4c(C)cccc4o3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c(C)c1OC | sEH | 0 |
143,869,671 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC(F)(F)CNc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | BRD4 | 0 |
86,893,391 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4ccncn4)nc(N[C@@H](C(=O)N[Dy])C4CCCCC4)n3)ccc2n1 | sEH | 0 |
69,301,196 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1csc(=O)[nH]1 | Cl.NCc1ccc[nH]c1=O | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3csc(=O)[nH]3)nc(NCc3ccc[nH]c3=O)n2)cc1 | sEH | 0 |
216,730,711 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])nc(Nc2ccncc2[N+](=O)[O-])n1 | HSA | 0 |
136,946,926 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)ccc1C | HSA | 0 |
152,965,545 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3nccnc3C)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)cc1O | BRD4 | 0 |
258,022,466 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1Cl | sEH | 0 |
192,512,329 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(NCCC(O)C3CCCC3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)CC1 | HSA | 0 |
226,023,676 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Nc1nccnc1Cl | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4cccc(-n5ccnn5)c4)nc(Nc4nccnc4Cl)n3)nc2c1 | HSA | 0 |
132,941,721 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | NC[C@]1(CO)COC[C@H]2CCCN21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)CC1 | BRD4 | 0 |
95,264,078 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NCCn2cnc3ccsc3c2=O)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 0 |
132,636,761 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cl.NCCC1CC1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCCC3CC3)nc(NCc3cccc4c3OCO4)n2)CC1 | sEH | 0 |
275,815,124 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1ccc(Br)c(F)n1 | COC(=O)c1cc(Nc2nc(Nc3ccc(Br)c(F)n3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)ccc1F | sEH | 0 |
63,572,980 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(O)cc(C)c1N | Nc1cc[nH]n1 | Cc1cc(O)cc(C)c1Nc1nc(Nc2cc[nH]n2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
116,320,881 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3cc(Br)ccc3CO)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
234,327,720 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CCC(CC)(CN)OC | CN(C)C1(CN)CCSC1 | CCC(CC)(CNc1nc(NCC2(N(C)C)CCSC2)nc(N2CC(C(=O)N[Dy])C2)n1)OC | BRD4 | 0 |
52,926,026 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCCn3cnnn3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)cc(OC)c1 | sEH | 0 |
4,078,274 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1ncc(-c2ccccc2)s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2ncc(-c3ccccc3)s2)n1 | sEH | 0 |
267,794,143 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | HSA | 0 |
267,434,167 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2nc3cnccc3s2)n1)N[Dy] | HSA | 0 |
15,632,046 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cc1cc(N)on1 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cc1cc(Nc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)on1 | BRD4 | 0 |
215,231,792 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1c(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3nc4c(s3)CCCC4)n2)cccc1[N+](=O)[O-] | sEH | 0 |
99,489,526 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | CC(C)c1nc(N)sc1Br | Cc1cc(Cl)ncc1Nc1nc(Nc2nc(C(C)C)c(Br)s2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 0 |
3,949,085 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1nc(Cl)c2cc[nH]c2n1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2nc(Cl)c3cc[nH]c3n2)nc(Nc2ccc(O)cc2Cl)n1 | sEH | 0 |
35,348,572 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1ccc2nsnc2c1 | COc1ccc(C[C@H](Nc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3ccc4nsnc4c3)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
221,274,865 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Nc1ccc(-c2ccccc2)cn1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2ccc(-c3ccccc3)cn2)nc(Nc2cnccc2C(=O)N[Dy])n1 | HSA | 0 |
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