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 |
|---|---|---|---|---|---|---|
19,290,390 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1SCCS1 | NCc1cccc(C(=O)N2CCCC2)c1 | CC(OC(C)(C)C)C(Nc1nc(NCCC2SCCS2)nc(NCc2cccc(C(=O)N3CCCC3)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,233,133 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cl.NCC1C=CCC1 | Cc1ncc(Nc2nc(NCC3C=CCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1Br | sEH | 1 |
89,984,296 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
104,479,207 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCOCC2)c1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
81,809,132 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.NCC1CCCC1 | CCN1CCN(Cc2ccc(Nc3nc(NCC4CCCC4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)nc2)CC1 | sEH | 1 |
82,438,634 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(CO)CC3C=CC2C3)n1 | sEH | 1 |
152,088,775 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2cnc3n2CCOC3)nc(NCC(O)c2ccc(Cl)s2)n1 | HSA | 1 |
180,783,664 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cnc(Cl)cn2)n1 | HSA | 1 |
119,595,201 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)C(C)(C)O1 | BRD4 | 1 |
274,425,229 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1ccc2cnccc2c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc4cnccc4c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)[nH]n1 | HSA | 1 |
200,277,796 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
65,077,455 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1c(F)cccc1N1CCCC1 | Nc1cccc(OC(F)F)c1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3cccc(OC(F)F)c3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
196,041,862 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cncc(F)c3)nc(Nc3cn4nc(Cl)ccc4n3)n2)cn1 | HSA | 1 |
252,175,474 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1CCC2CC2C1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCc2cncc(F)c2)nc(NCC2CCC3CC3C2)n1)N[Dy] | HSA | 1 |
160,018,878 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])c1cc(Br)cc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3nc(=O)[nH]cc3Br)n2)c1 | BRD4 | 1 |
123,870,491 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cc(Cl)ccc1F | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCCC2CSC2)nc(Nc2cc(Cl)ccc2F)n1 | sEH | 1 |
74,851,985 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCC2CSC2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | sEH | 1 |
83,719,901 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cc1conc1CN | Cc1conc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | sEH | 1 |
82,033,106 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1ccc2cc(Br)ccc2c1 | CSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4cc(Br)ccc4c3)n2)cc1C#N | sEH | 1 |
157,596,558 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Cl.NCCS(=O)(=O)Nc1ccccc1 | N#Cc1cccnc1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
240,188,888 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCC(=O)N[Dy])nc(NCc3cncc(F)c3)n2)nc1 | sEH | 1 |
83,001,980 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | NCc1cc2c(s1)CCSC2 | COC(C)(CNc1nc(NCc2cc3c(s2)CCSC3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)C1CC1 | sEH | 1 |
167,971,051 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)c1 | HSA | 1 |
72,180,919 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | N#Cc1nc[nH]c1N | COc1ccc(O)c(Nc2nc(Nc3[nH]cnc3C#N)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
159,717,133 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ncnc(Cl)c3Cl)n2)c1 | HSA | 1 |
139,717,740 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.Cl.NCc1nc2c(s1)CCC2 | COc1ccc(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 1 |
165,162,601 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCOC(=O)c1ccc(O)c(N)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c1 | HSA | 1 |
163,532,480 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc(N)n[nH]1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C)[nH]n2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | sEH | 1 |
29,667,729 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cl.Cn1cc(N)ccc1=O | COc1cc2c(cc1CNc1nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n1)OCO2 | BRD4 | 1 |
81,774,578 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CC(O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1 | sEH | 1 |
84,414,762 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
87,018,066 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
203,140,898 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
159,347,243 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COc1ccnc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c1 | sEH | 1 |
83,694,248 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3ccc(Cl)nc3)n2)CC1 | sEH | 1 |
19,074,314 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cn1c(=O)cc(N)[nH]c1=O | CC(OC(C)(C)C)C(Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(=O)n(C)c(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 1 |
82,543,337 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | NCc1cnns1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnns3)nc(NCc3cn(C(F)F)c4ccccc34)n2)CC1 | sEH | 1 |
240,654,871 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.NCc1ccnc(C(N)=O)c1 | NC(=O)c1cc(CNc2nc(NCC(=O)N[Dy])nc(Nc3ccc4ncoc4c3)n2)ccn1 | HSA | 1 |
253,315,010 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1ccc(Br)c(F)n1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccc(Br)c(F)n2)n1)N[Dy] | sEH | 1 |
285,438,011 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | NCc1nc2ccccc2s1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2nc3ccccc3s2)nc(Nc2nncs2)n1 | sEH | 1 |
81,956,000 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cl.NCC1CCC2(CCC2)CO1 | COc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCC3(CCC3)CO2)n1 | sEH | 1 |
258,078,423 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc2c(c1)OCO2 | NCc1cc2c(s1)CCSC2 | O=C(C[C@@H](Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc3c(c2)OCO3)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
82,356,647 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCc3ccc[nH]c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(CO)c1 | sEH | 1 |
83,607,785 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3cc4cccnc4c4ncccc34)n2)CC1 | sEH | 1 |
258,712,016 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(C[C@@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1)c1cccc(Cl)c1)N[Dy] | sEH | 1 |
81,987,560 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cl.NCCc1ccno1 | COc1cccc(F)c1CNc1nc(NCCc2ccno2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
54,733,203 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1ccc2c(c1)COC2=O | COc1ccc(CNc2nc(Nc3ccc4c(c3)COC4=O)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)c(C)c1OC | BRD4 | 1 |
166,770,345 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | Nc1ccc2c(c1)CNC2=O | CC1CC(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)C(C)O1 | BRD4 | 1 |
17,456,043 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1cccc(N)c1 | NCc1ccccc1CN1CCCC1=O | CC(=O)c1cccc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
82,320,737 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCNC(=O)c2ccn[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
182,451,295 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC1CCCC1 | O=C(O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(NCC3CCCC3)n2)ccc1C(=O)N[Dy] | HSA | 1 |
233,965,896 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ccc2ncccc2c1 | O=C(N[Dy])C1CCN(c2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3ccc4ncccc4c3)n2)C1 | BRD4 | 1 |
289,819,600 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1nc2ccc(Cl)cc2o1 | C=CCSCCNc1nc(Nc2nc3ccc(Cl)cc3o2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
263,589,783 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2nc(-c3ccc(F)cc3)cs2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
22,802,941 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cn[nH]c1 | NCCc1ncc(Br)s1 | CCOc1cc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3cn[nH]c3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
108,479,450 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | sEH | 1 |
46,714,902 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1nc2c(s1)CCCC2 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
74,500,263 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1c(F)cccc1F | Cc1ccnc(Cl)c1Nc1nc(Nc2c(F)cccc2F)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
229,288,734 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCc1cnns1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2ccc[n+]([O-])c2)nc(NCc2cnns2)n1 | BRD4 | 1 |
27,189,459 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)ccc1Cl | Nc1ccc2c(c1)CNC2=O | COC(=O)CC(Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nc(Cl)ccc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
277,138,580 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccnc(Cl)c1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | sEH | 1 |
89,826,533 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCc2nccc(C3CC3)n2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
19,281,876 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(O)C1CCCC1 | CC(CCN)S(C)=O | CC(OC(C)(C)C)C(Nc1nc(NCCC(O)C2CCCC2)nc(NCCC(C)S(C)=O)n1)C(=O)N[Dy] | BRD4 | 1 |
147,570,517 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | HSA | 1 |
82,620,467 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3F)n2)c1Cl | sEH | 1 |
169,108,809 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cl.Cn1cc(N)ccc1=O | COc1cc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c(Br)cn1 | BRD4 | 1 |
51,646,009 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1nccn1-c1ncccc1CN | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
65,879,092 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(F)c(F)cc1Br | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(F)c(F)cc3Br)n2)cc1 | HSA | 1 |
218,083,014 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CC1(C)NC(=O)N(CCCN)C1=O.Cl | COC(=O)c1ccc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 1 |
174,250,802 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cncc(F)c3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)sc1Br | sEH | 1 |
234,095,775 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc2[nH]ncc2c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])C1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc4[nH]ncc4c3)n2)C1 | BRD4 | 1 |
82,364,117 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCc2cnoc2C2CC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)Oc1ccc(Cl)cc1 | sEH | 1 |
211,870,060 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccncn1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccncn2)n1 | HSA | 1 |
285,346,204 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
83,472,254 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cc(O)ccn4)n3)sc2c1 | sEH | 1 |
285,951,968 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | sEH | 1 |
112,721,619 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4cnsc4)nc(N[C@H](C(=O)N[Dy])C4CCCC4)n3)ccc21 | BRD4 | 1 |
128,594,540 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CC(C)(CCC#N)CNc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | sEH | 1 |
14,058,402 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2[nH]ccc12 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(Nc2cccc3[nH]ccc23)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
152,336,051 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2ccc3scnc3c2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
184,235,615 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1ccc2nnc(CN)n2n1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nnc3ccc(OC)nn23)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | sEH | 1 |
179,780,655 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.Cn1cc(N)ccc1=O | C=CCSCCNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
16,966,528 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCc4c[nH]c5cc(Cl)ccc45)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
258,089,847 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cccc(-n2cncn2)c1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | BRD4 | 1 |
82,965,614 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Br.Br.NCC1CCCN1c1cccnn1 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC2CCCN2c2cccnn2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
51,714,620 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncnc2[nH]ncc12 | Cc1cc(C)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ncnc4[nH]ncc34)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
282,032,293 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCc2nnc3ncccn23)nc(Nc2ccc3[nH]ncc3c2)n1 | HSA | 1 |
16,789,908 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nnc(N)s1 | NCc1cc2c(s1)CCSC2 | Cc1nnc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
82,858,577 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCC(C)(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(C#N)c1C | sEH | 1 |
284,861,720 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2cncc(F)c2)nc(NCc2cn3cccc(F)c3n2)n1 | sEH | 1 |
106,665,853 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3cccc4cnccc34)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c1 | HSA | 1 |
14,307,037 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CN1C(=O)Cc2cc(CN)ccc21.Cl | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)n1 | HSA | 1 |
103,993,288 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
116,240,342 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCC3CSC3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1 | sEH | 1 |
235,017,661 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCCN1CC[C@@H](O)C1 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])C1CN(c2nc(NCCN3CC[C@@H](O)C3)nc(Nc3cc(C4CC4)[nH]n3)n2)C1 | HSA | 1 |
33,585,350 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc(Cn2ccnc2)cc1 | Cc1ccncc1N | COc1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cnccc3C)n2)c(C(=O)N[Dy])cc1OC | sEH | 1 |
18,123,349 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cncc1C(CN)N1CCCC1 | Nc1ccc2c(c1)CC(=O)N2 | CC(C)CC(Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2ccc3c(c2)CC(=O)N3)n1)C(=O)N[Dy] | HSA | 1 |
63,697,991 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)Cn1cccn1 | sEH | 1 |
82,778,213 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | NCc1nc2ccccc2s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4s3)nc(Nc3ncccc3CO)n2)CC1 | sEH | 1 |
82,613,453 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3F)n2)C(=O)N1 | sEH | 1 |
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