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 |
|---|---|---|---|---|---|---|
124,076,950 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | Nc1nnn[nH]1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2ccc3nccnc3c2)nc(Nc2nnn[nH]2)n1 | HSA | 1 |
109,523,283 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3OCCc4ccsc43)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
117,613,838 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | sEH | 1 |
282,076,003 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(Nc3cccc4cnccc34)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | HSA | 1 |
83,078,024 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | CC12CCC(CN)(C1)OC2.Cl | COc1cccc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
260,493,825 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CCOC(=O)c1ncccc1N | CC(=O)SCCN.Cl | CCOC(=O)c1ncccc1Nc1nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
17,945,885 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc2cnccc2s1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nc4cnccc4s3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,289,513 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2OCCc3ccsc32)n1 | sEH | 1 |
139,317,036 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cnns1 | O=C1NCc2cc(Nc3nc(NCc4cnns4)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)ccc21 | BRD4 | 1 |
83,617,163 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCc2ccccn2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
59,708,193 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(CN)CC(N)=O.Cl | COC(CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(C)cccc2C(=O)N[Dy])n1)CC(N)=O | BRD4 | 1 |
82,090,874 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Nc1ccc2c(c1)CCCC2=O | Cc1cc(O)cc(C)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)CCCC3=O)n1 | sEH | 1 |
257,282,907 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CNC(=O)c1ccc(N)cc1F | NCc1cc2c(s1)CCSC2 | CNC(=O)c1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | BRD4 | 1 |
192,017,445 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1nc2ccccc2s1 | COc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)cc1OC | BRD4 | 1 |
273,758,481 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COc1ncccc1N | CC1(C)CC(CN)C(C)(C)O1 | COc1ncccc1Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 1 |
74,412,839 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | CSSCCN.Cl | CSSCCNc1nc(Nc2ccc(C#C[Si](C)(C)C)nc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | sEH | 1 |
78,006,181 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(NC3(C(=O)N[Dy])CCCC3)n2)c1 | HSA | 1 |
257,194,522 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC1=CCN(CCN)CC1.Cl.Cl | Cl.Cl.NCc1cncc(F)c1 | CC1=CCN(CCNc2nc(NCc3cncc(F)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)CC1 | HSA | 1 |
82,065,332 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1ccc(Cl)cc1F | Cc1cc(F)ncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)cc2F)n1 | sEH | 1 |
64,463,715 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1ccc(N)cc1C | Cc1ccc(CN)c(OC2CCOC2)c1 | COC(=O)c1ccc(Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
13,303,818 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)cc(N)cc1F | Cc1conc1CN | COc1c(F)cc(Nc2nc(NCc3nocc3C)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
19,397,040 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC(OC(C)(C)C)C(Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
17,193,717 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | CC(O)(CN)c1ccsc1 | CC(C)(C)OCC(Nc1nc(NCC(C)(O)c2ccsc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
257,120,830 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | C=C(C)COCCN.Cl | Cc1ccc(N)c(Cl)n1 | C=C(C)COCCNc1nc(Nc2ccc(C)nc2Cl)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | HSA | 1 |
82,815,440 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.NCCC[C@@H]1NC(=O)NC1=O | CC(=O)Nc1cccc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
81,907,955 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccoc2C(=O)OC)n1 | sEH | 1 |
277,632,939 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2ccc(F)c(Cl)c2F)n1)N[Dy] | BRD4 | 1 |
61,541,481 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2cn(C)nc2Br)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 1 |
82,045,811 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1c([C@@H]2[C@@H](CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)n3)CC(=O)N2C)cnn1C | sEH | 1 |
98,072,299 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cccc(C(C)=O)c2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | HSA | 1 |
81,787,199 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CC1(F)CCN(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)C1 | sEH | 1 |
237,372,756 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)CCCC2=O | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c(OC2CCOC2)c1 | BRD4 | 1 |
20,623,738 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cn[nH]c1 | COc1cncc(N)n1 | CCC(C)C(Nc1nc(Nc2cn[nH]c2)nc(Nc2cncc(OC)n2)n1)C(=O)N[Dy] | HSA | 1 |
192,518,628 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(O)c1 | BRD4 | 1 |
278,507,531 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1cncc1C(CN)N1CCCC1 | Nc1nnn[nH]1 | Cn1cncc1C(CNc1nc(Nc2ccc(CC(=O)N[Dy])cc2)nc(Nc2nnn[nH]2)n1)N1CCCC1 | sEH | 1 |
82,764,422 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
85,552,017 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3Cc4ccccc4C3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)ccc1=O | BRD4 | 1 |
82,937,855 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1nc2cc(Br)ccn2n1 | CN(C)c1ncccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 1 |
55,605,905 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)(CN)CCC#N | Nc1ccc(F)cc1CO | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC(C)(C)CCC#N)nc(Nc3ccc(F)cc3CO)n2)cc1 | sEH | 1 |
218,405,377 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cc1Cl | HSA | 1 |
123,183,789 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC12CCC(CN)(C1)OC2.Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
102,415,647 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | C=C(C)COCCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | BRD4 | 1 |
54,367,900 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cccc(N2CCOCC2)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cccc(N4CCOCC4)c3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)o1 | HSA | 1 |
182,057,557 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2c(s1)CCCC2 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2nc3c(s2)CCCC3)n1 | HSA | 1 |
18,139,225 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)c([N+](=O)[O-])c1 | N#Cc1cnc2c(C#N)cnn2c1N | CC(C)CC(Nc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1)C(=O)N[Dy] | HSA | 1 |
74,181,609 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COC(=O)c1ccc(N)cc1C | CCN(CCCNc1nc(Nc2ccc(C(=O)OC)c(C)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)S(C)(=O)=O | BRD4 | 1 |
82,049,834 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ncc(C#N)cc4C)n3)sc2c1 | sEH | 1 |
98,557,607 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | sEH | 1 |
82,793,528 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Nc1ccc(Br)c(F)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(Br)c(F)n3)nc(Nc3noc4ccc(F)cc34)n2)CC1 | sEH | 1 |
135,993,704 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1cccc(Br)c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2[nH]c(=O)ncc2F)n1 | sEH | 1 |
82,054,652 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1cccc2[nH]ccc12 | Cc1cc(C)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4[nH]ccc34)n2)c([N+](=O)[O-])c1 | sEH | 1 |
212,034,202 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)cc1 | HSA | 1 |
208,599,340 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCc2cncc(F)c2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1)C1CCOCC1 | HSA | 1 |
74,223,529 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Nc1nc(Cl)c2[nH]cnc2n1 | CN(C)c1cccnc1CNc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
56,255,449 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1cncc1C(CN)N1CCCC1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(Nc3nc(C)ccc3[N+](=O)[O-])n2)cc1 | HSA | 1 |
152,978,188 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)c1 | HSA | 1 |
175,265,632 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Nc1ccc2cnccc2c1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2ccc3[nH]ncc3c2)n1 | HSA | 1 |
82,555,004 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CC(CN)c1nccs1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1nccs1 | sEH | 1 |
229,362,657 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2cc(Br)no2)nc(NCC2CCOC3(CCOCC3)C2)n1 | BRD4 | 1 |
284,886,561 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1cnc(Cl)c(Cl)c1 | Cn1nnc(CNc2nc(Nc3cnc(Cl)c(Cl)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1C(F)F | BRD4 | 1 |
123,160,778 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(CNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
206,568,604 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc2c(c1)CNCC2 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4cnc5n4CCOC5)nc(Nc4ccc5c(c4)CNCC5)n3)ccc2c1 | HSA | 1 |
59,363,376 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(=O)n(C)c4)nc(Nc4c(C)cccc4C(=O)N[Dy])n3)n2n1 | BRD4 | 1 |
82,269,749 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Cl.NCc1nc2cc(F)ccc2o1 | NC(=O)CC1COC(CNc2nc(NCc3nc4cc(F)ccc4o3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
158,964,388 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
195,690,169 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4nnc5ncccn45)nc(Nc4ccc(C(=O)N[Dy])nc4)n3)ccc2n1 | HSA | 1 |
187,496,356 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3nc(C)c(C(=O)OCC)s3)n2)cn1 | HSA | 1 |
273,512,693 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NC1CCC(=O)CC1 | CC(CNc1nc(NC2CCC(=O)CC2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
95,768 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCC(CC)Oc2ccccc2C)n1 | sEH | 1 |
188,282,058 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
268,885,671 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
227,601,329 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
16,705,875 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1cc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
64,959,270 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Nc1ccc(O)cc1Cl | NCc1ccc(CN2CCCC2=O)cc1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3ccc(O)cc3Cl)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
199,190,176 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cccc(CN2CCCCC2)c1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cccc(CN3CCCCC3)c2)n1 | HSA | 1 |
75,079,735 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cncc(F)c1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2cncc(F)c2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
82,602,878 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(Cl)c(F)c3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
83,453,792 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCc4cocn4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)(C1)OC2 | sEH | 1 |
82,330,412 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1Br | sEH | 1 |
86,870,650 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 1 |
106,437,485 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCCC4CSC4)nc(N[C@@H](Cc4cccs4)C(=O)N[Dy])n3)on2)c1 | sEH | 1 |
250,071,595 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCCC3CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | HSA | 1 |
263,752,332 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)c1 | BRD4 | 1 |
81,791,441 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCC(C)O2)n1 | sEH | 1 |
208,578,658 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)c1 | HSA | 1 |
55,085,682 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
254,162,716 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Nc1ncnc(=O)[nH]1 | CS(=O)CC(O)CNc1nc(Nc2ncnc(=O)[nH]2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
81,924,488 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cl.NCCOC1CCS(=O)(=O)C1 | COC1(CNc2nc(NCCOC3CCS(=O)(=O)C3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCOC1 | sEH | 1 |
29,995,371 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1nc(F)nc2nc[nH]c12 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | BRD4 | 1 |
81,992,669 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCCCCOc3ccccc3OC)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,757,864 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)c(Cl)n3)n2)c1 | sEH | 1 |
84,392,747 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])c1cccc(CNc2nc(NCc3cncc(F)c3)nc(Nc3ccnc(-c4ccccc4)c3)n2)c1 | sEH | 1 |
82,512,749 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cc(F)cc(F)c4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)sc2c1 | sEH | 1 |
122,683,801 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)sc1Br | HSA | 1 |
210,176,574 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3cccc4ncccc34)n2)ccc1=O | BRD4 | 1 |
239,921,293 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(C)c(Nc2nc(NCC(=O)N[Dy])nc(NCc3ccc4[nH]c(C)cc4c3)n2)cn1 | HSA | 1 |
18,073,200 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cc(F)c(Cl)cc1F | Nc1cccnc1Cl | CC(C)CC(Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2cccnc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
82,878,023 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCC3CC(C)OC3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
21,574,752 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1sc(C)c(CN)c1Br.Cl | CCCCC(Nc1nc(NCc2c(C)sc(C)c2Br)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
83,345,831 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCC3(F)CCCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n[nH]1 | sEH | 1 |
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