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
|
|---|---|---|---|---|---|---|
118,817,514 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1ccsc1 | CC1(C)OB(c2ccc(Nc3nc(NCc4ccsc4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 1 |
16,154,554 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCC=Cc1cccnc1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)[C@H](C(=O)N[Dy])C1 | HSA | 1 |
152,398,552 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 1 |
20,839,821 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CCCCC(Nc1nc(NCc2cccnc2N(C)C)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,888,679 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1ccc2nsnc2c1 | CCC(CC)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc3nsnc3c2)n1)OC | sEH | 1 |
284,484,912 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | COc1ncccc1N | CCSCCNc1nc(Nc2cccnc2OC)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
72,782,703 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)on2)c1 | BRD4 | 1 |
83,466,917 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.NCC1CCOCC12CCCC2 | O=c1[nH]ccn2c(CNc3nc(NCC4CCOCC45CCCC5)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)nnc12 | sEH | 1 |
104,019,682 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
83,609,048 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Nc1ncc[nH]c1=O | O=c1[nH]ccnc1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,868,335 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1nc[nH]n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3nc[nH]n3)nc(Nc3ncccc3F)n2)CC1 | sEH | 1 |
56,694,593 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(CN)CCC#N | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1ccc(C[C@H](Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(NCC(C)(C)CCC#N)n2)C(=O)N[Dy])cc1 | sEH | 1 |
123,870,143 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCCC2CSC2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
103,948,549 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cl.Cl.NCC=Cc1cccnc1 | Cc1sc(CCNc2nc(NCC=Cc3cccnc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)nc1-c1ccccc1 | HSA | 1 |
103,881,369 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | BRD4 | 1 |
257,134,647 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(=O)SCCN.Cl | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc(OC)c1 | BRD4 | 1 |
25,448,665 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cc1ccc(N)c(Cl)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)c(Cl)n1 | HSA | 1 |
272,849,389 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCCn2cc(C3CC3)nn2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
81,982,166 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cn1cc(-c2ccccc2CN)cn1 | COc1ccc(O)c(Nc2nc(NCc3ccccc3-c3cnn(C)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
83,521,832 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Cl.NCc1cc2ccccc2[nH]c1=O | O=c1[nH]c2ccccc2cc1CNc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
111,949,434 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2cccs2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1)S(C)=O | BRD4 | 1 |
72,782,886 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 1 |
95,275,615 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCC1(CO)CC=CC1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC2(CO)CC=CC2)n1 | HSA | 1 |
83,688,398 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1c(F)cccc1F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(Nc3c(F)cccc3F)n2)CC1 | sEH | 1 |
81,970,217 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(OC)ccc3Cl)n2)c1 | sEH | 1 |
260,167,155 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
81,764,276 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)n2)c(Cl)c1 | sEH | 1 |
82,101,956 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cc1ccc(C#N)cc1N | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C#N)ccc3C)n2)cc1Br | sEH | 1 |
82,541,504 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
188,385,329 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc(Nc3cccc4cnccc34)n2)cc1 | sEH | 1 |
63,698,791 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC1CC(CC(N)=O)CO1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCc3cncc(F)c3)nc(NCC3CC(CC(N)=O)CO3)n2)cc1 | HSA | 1 |
75,167,659 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ncncc2Br)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
167,563,833 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)CC1 | BRD4 | 1 |
203,449,075 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1cn[nH]c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2cn[nH]c2)n1 | HSA | 1 |
284,860,820 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cncc(F)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)n1 | sEH | 1 |
247,918,392 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
13,977,438 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1 | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc(F)c(Cl)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)c1nccs1 | BRD4 | 1 |
101,169,087 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
18,225,771 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(F)cccc1N1CCCC1 | CC(CCN)S(C)=O | CC(C)CC(Nc1nc(NCCC(C)S(C)=O)nc(NCc2c(F)cccc2N2CCCC2)n1)C(=O)N[Dy] | BRD4 | 1 |
89,297,408 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc(F)cc4[N+](=O)[O-])nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
207,675,733 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4nnc5ncccn45)nc(Nc4ncc(-c5ccccc5)s4)n3)c2O)c1 | HSA | 1 |
81,964,847 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | COc1ccc(C)nc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | sEH | 1 |
188,384,623 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cccc3cnccc23)n1)NCc1ccncc1 | HSA | 1 |
251,721,860 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(O)(CN)c1ccsc1 | CC(CNc1nc(NCC(C)(O)c2ccsc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
191,960,794 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Cl.Cl.NCc1cncc(F)c1 | COC(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)CC(N)=O | HSA | 1 |
82,713,950 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccnc(Cl)c4)n3)ccc2[nH]1 | sEH | 1 |
90,339,112 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccncc2Cl)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
269,974,419 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
82,193,270 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCCn2cnc3ccsc3c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NCc1ccccc1 | sEH | 1 |
82,693,793 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3cccc4[nH]ccc34)n2)CC1 | sEH | 1 |
197,692,991 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)c(Cl)n1 | sEH | 1 |
81,746,819 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | NCc1ccccc1CN1CCCC1=O | CC(C)(C)c1ocnc1CNc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
116,382,360 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(F)c(Cl)c2F)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
121,108,334 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1C | sEH | 1 |
62,741,510 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)cc1C | sEH | 1 |
16,850,533 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | NCC1CCC2CC2C1 | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(NCC2CCC3CC3C2)n1)C(=O)N[Dy] | HSA | 1 |
218,006,025 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | NCCS(=O)Cc1ccccc1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
82,764,404 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1c(O)ncnc1O | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncc(F)cc3[N+](=O)[O-])nc(Nc3c(O)ncnc3O)n2)CC1 | sEH | 1 |
18,982,452 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cl.Cn1cc(N)ccc1=O | CC(OC(C)(C)C)C(Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
207,674,524 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)c1 | HSA | 1 |
82,811,099 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | N#Cc1c(N)sc2c1CCCC2 | C=CCOCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2sc3c(c2C#N)CCCC3)n1 | sEH | 1 |
57,060,388 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ccccc1-c1csc(N)n1 | Cn1ccc2cc(N)ccc21 | Cc1ccc(C[C@H](Nc2nc(Nc3ccc4c(ccn4C)c3)nc(Nc3nc(-c4ccccc4C)cs3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
82,900,859 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | C=CCSCCN | C=CCSCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cnc(C(=O)OCC)cn2)n1 | sEH | 1 |
259,405,315 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CCOC(=O)c1ncccc1N | COc1ccc(N)cc1Cl.Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(OC)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 1 |
82,416,902 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1nc(Cl)c2cn[nH]c2n1 | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(Cl)c4cn[nH]c4n3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
46,658,843 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)n1 | sEH | 1 |
128,701,128 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CN)CC1=O | NCc1ccc(NC(=O)c2ccco2)cc1 | CN1CC(CNc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)CC1=O | BRD4 | 1 |
222,068,050 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCc1ccnc(C(N)=O)c1 | NC(=O)c1cc(CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cnccc3C(=O)N[Dy])n2)ccn1 | HSA | 1 |
281,591,317 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2cncc(F)c2)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
259,799,443 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 1 |
82,289,018 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])C1CCC(CNc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)CC1 | sEH | 1 |
155,107,233 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cc1cccc(OCCCNc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)c1C | BRD4 | 1 |
278,029,761 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC1(CN)CCOC1.Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3(OC)CCOC3)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)cc1 | BRD4 | 1 |
104,553,343 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ncc(F)cc3[N+](=O)[O-])nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)s1 | HSA | 1 |
83,421,950 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
81,811,556 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NCc1cc(C(F)(F)F)co1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
268,069,064 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(CNc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
82,619,675 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1ccc(F)c(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
81,718,448 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | NCC1(O)CCCC1 | C=C(Cl)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)CCCC2)n1 | sEH | 1 |
96,347,784 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,279,912 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,747,676 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Cl.Nc1ncns1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(Cl)cc(Cl)n3)nc(Nc3ncns3)n2)CC1 | sEH | 1 |
203,848,637 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2c(s1)CCCC2 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2nc3c(s2)CCCC3)n1 | sEH | 1 |
237,293,646 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(-c2cnco2)cc1 | O=C(CC(Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
98,923,777 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
74,220,828 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Nc1ccc2c(c1)CNC2=O | CCn1cc2cc(Nc3nc(Nc4ccc5c(c4)CNC5=O)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc2n1 | BRD4 | 1 |
289,790,519 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ncco2)n1 | sEH | 1 |
272,971,961 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.NCC1CCOCC12CCCC2 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCC2CCOCC23CCCC3)n1)N[Dy] | sEH | 1 |
264,087,126 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | NCc1ccsc1 | Cc1ncc(Nc2nc(NCc3ccsc3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1Br | BRD4 | 1 |
160,681,962 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1 | BRD4 | 1 |
277,942,523 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCS(=O)(=O)N1CC(CN)C1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)C1 | sEH | 1 |
48,407,740 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.Cn1cncc1CN | Cc1cc(Br)c(Nc2nc(NCC=Cc3cccnc3)nc(NCc3cncn3C)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
17,797,128 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccn1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccnc(C)c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
48,591,871 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1cnc2n1CCOC2 | NCC1CS(=O)(=O)c2ccccc21 | Cc1cc(Br)c(Nc2nc(NCc3cnc4n3CCOC4)nc(NCC3CS(=O)(=O)c4ccccc43)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
162,860,613 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccsc1Br | Cn1cc(Nc2nc(NCc3ccsc3Br)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)ccc1=O | BRD4 | 1 |
82,623,641 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)cn3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)CC1 | sEH | 1 |
47,723,469 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
83,869,964 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NCc1ccon1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccon3)nc(Nc3nccnc3Br)n2)CC1 | sEH | 1 |
83,485,511 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | NCc1ccsc1 | Cn1ccnc1Nc1nc(NCc2ccsc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,028,459 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1ncc(Cl)c(Cl)n1 | CSC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)c(Cl)n3)n2)CCOCC1 | sEH | 1 |