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 |
|---|---|---|---|---|---|---|
69,148,448 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3cncc(F)c3)nc(Nc3ccnc(-c4ccccc4)c3)n2)cc1 | sEH | 1 |
273,512,351 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | sEH | 1 |
67,336,788 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1cccc(N)n1 | N#Cc1ccc(C[C@H](Nc2nc(Nc3cccc(C#N)n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
82,627,514 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | NCCC1CCOC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCOC3)nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)CC1 | sEH | 1 |
127,555,176 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cc1cc(O)ccc1N | CCC(CC)(CNc1nc(Nc2ccc(O)cc2C)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)OC | BRD4 | 1 |
18,103,988 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nnc2ncccn12 | N#Cc1cccnc1N | CC(C)CC(Nc1nc(NCc2nnc3ncccn23)nc(Nc2ncccc2C#N)n1)C(=O)N[Dy] | sEH | 1 |
83,716,277 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)c1ccccc1F | sEH | 1 |
272,920,970 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)c(=O)[nH]1 | sEH | 1 |
82,723,661 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(Cl)s3)nc(Nc3cnc(Br)cn3)n2)CC1 | sEH | 1 |
186,597,100 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1nc[nH]n1 | COc1cncc(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3nc[nH]n3)n2)n1 | HSA | 1 |
82,848,881 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCC(C)OC(C)(C)C)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)nc12 | sEH | 1 |
83,080,241 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | CS(=O)(=O)NC(=O)CCN.Cl | COc1ccccc1OCCCCNc1nc(NCCC(=O)NS(C)(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,226,252 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cc(N)ccc1F | NCC1CCC(C(F)F)CC1 | CC(OC(C)(C)C)C(Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2ccc(F)c(C#N)c2)n1)C(=O)N[Dy] | sEH | 1 |
190,042,786 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | NCc1cccs1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(NCc3cccs3)n2)c(Cl)c1 | HSA | 1 |
82,417,268 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(C#N)cc2)n1 | sEH | 1 |
82,788,434 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CC34CCOCC4)nc(Nc3ncncc3Br)n2)CC1 | sEH | 1 |
61,542,906 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
7,262,236 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC1COC1 | Cc1cc2cc(CN)ccc2[nH]1 | C=CCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NC2COC2)n1)C(=O)N[Dy] | HSA | 1 |
165,187,191 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ccc(O)cc3Cl)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)sc1C | BRD4 | 1 |
83,562,962 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | NCc1cc(F)cc(F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3OCCc4ccccc43)nc(NCc3cc(F)cc(F)c3)n2)CC1 | sEH | 1 |
18,311,982 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-c2cnco2)cc1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | CC(C)CC(Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2ccc(-c3cnco3)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,593,350 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | CC(=O)Nc1cccc(N)n1 | CC(=O)Nc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(-n4cncn4)cc3)n2)n1 | sEH | 1 |
83,094,923 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1nccs1 | COc1nc(Cl)ncc1Nc1nc(NCc2nccs2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
182,897,139 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)cc1CN1CCOCC1 | BRD4 | 1 |
29,886,469 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | N#Cc1ccccc1N | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccccc2C#N)n1 | HSA | 1 |
82,139,834 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Nc1cc[nH]c(=O)c1 | Cc1nc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc[nH]c(=O)c3)n2)oc1C | sEH | 1 |
82,741,799 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)CC1 | sEH | 1 |
270,655,343 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1nc2c(Br)cccc2s1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2nc3c(Br)cccc3s2)n1)N[Dy] | sEH | 1 |
262,879,639 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nnc(CSC)[nH]3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)n1 | HSA | 1 |
63,397,619 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(CN)C1CCCOC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(CNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)C1CCCOC1 | sEH | 1 |
82,293,308 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CC3)nc(NCc3nc(-c4ccsc4)no3)n2)CC1 | sEH | 1 |
247,496,611 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)c1cccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)n1 | HSA | 1 |
19,428,573 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)sc1C | BRD4 | 1 |
83,345,330 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC2(F)CCCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,870,424 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CC1(CCCCNc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)OCCO1 | sEH | 1 |
218,010,256 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Nc1n[nH]c2ncccc12 | CCOC(=O)c1csc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3n[nH]c4ncccc34)n2)n1 | HSA | 1 |
83,540,423 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCC3(OCCO)CCC3)n2)CC1 | sEH | 1 |
82,263,488 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Nc1cc(F)c(F)cc1Br | O=C(N[Dy])C1CCC(CNc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(Nc3cc(F)c(F)cc3Br)n2)CC1 | sEH | 1 |
45,598,732 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2=O)cc1 | Nc1nc(Cl)c2cn[nH]c2n1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | HSA | 1 |
83,631,059 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCc3cn(C(F)F)c4ccccc34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1Cl | sEH | 1 |
82,990,694 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | CC1Cc2cc(CN)ccc2O1 | COC(=O)c1cscc1Nc1nc(NCc2ccc3c(c2)CC(C)O3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,397,405 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cl.Cl.NCC(O)c1ccncc1 | Cn1ccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(O)c2ccncc2)n1 | sEH | 1 |
90,094,700 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCC2CSC2)nc(NCC(O)c2ccncc2)n1 | sEH | 1 |
201,033,840 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCC4CCCC4)nc(Nc4ccc(F)c(C(=O)N[Dy])c4F)n3)ccc21 | BRD4 | 1 |
19,752,157 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(CC(F)(F)F)C(=O)CN.Cl | N#Cc1cnc2c(C#N)cnn2c1N | CCC(C)C(Nc1nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1)C(=O)N[Dy] | HSA | 1 |
83,612,618 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,997,586 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1cnc(Cl)cn1 | COc1cnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cn3)n2)cn1 | sEH | 1 |
274,118,109 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.NCc1csc(=O)[nH]1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(C[C@H](Nc1nc(NCc2csc(=O)[nH]2)nc(NCc2nc3c(s2)CCC3)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
173,283,056 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCC1CCCCC(F)(F)C1 | CC(CNc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
265,789,004 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ncc(-c3ccccc3)s2)n1)N[Dy] | sEH | 1 |
209,689,937 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])c1cccc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCc3cncc(F)c3)n2)c1 | sEH | 1 |
72,919,737 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccncn3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
222,154,807 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cnccc2C(=O)N[Dy])nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1 | HSA | 1 |
83,572,412 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCC1(F)CCCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCN3CCC4(C3)OCCO4)nc(NCC3(F)CCCCC3)n2)CC1 | sEH | 1 |
263,847,214 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2nccnc2C(=O)OC)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | HSA | 1 |
246,129,536 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cccnc2F)n1)N[Dy] | sEH | 1 |
249,431,909 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | NCc1ccsc1Br | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2ccsc2Br)nc(Nc2nc(-c3ccccc3Cl)cs2)n1)N[Dy] | sEH | 1 |
215,822,037 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cc1cscc1CN | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3cscc3C)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1 | BRD4 | 1 |
82,087,613 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.Cn1cc(CN)c(Br)n1 | Cc1cc(Nc2nc(NCc3cn(C)nc3Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)on1 | sEH | 1 |
56,072,359 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCc3cncc(F)c3)n2)cc1 | HSA | 1 |
61,519,927 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC1CCCC1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cncc(F)c2)nc(NCC2CCCC2)n1 | HSA | 1 |
86,133,285 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1cc(Cl)c(O)c(Cl)c1 | CC1(C)CCOC1CCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
77,549,227 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1nnn[nH]1 | COC(=O)c1cncc(Nc2nc(Nc3nnn[nH]3)nc(NC3(C(=O)N[Dy])CCCC3)n2)c1 | HSA | 1 |
41,187,488 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | N#Cc1nc[nH]c1N | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2[nH]cnc2C#N)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
266,061,960 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.Cn1cc(N)ccc1=O | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
218,164,347 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | N#Cc1ccc(N)cc1 | COc1ccc(Nc2nc(Nc3ccc(C#N)cc3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 1 |
258,710,558 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)[nH]n1 | sEH | 1 |
87,470,452 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2nnc(CSC)[nH]2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
17,730,873 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ncc(N)cc1C(F)(F)F | Cc1nn(CCN)c(C)c1Cl | COc1ncc(Nc2nc(NCCn3nc(C)c(Cl)c3C)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
275,630,260 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1nncs1 | Nc1nc(=O)[nH]cc1Br | O=C(C[C@H](Nc1nc(Nc2nncs2)nc(Nc2nc(=O)[nH]cc2Br)n1)c1cccc(Cl)c1Cl)N[Dy] | HSA | 1 |
81,906,818 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccnc2C(=O)OC)n1 | sEH | 1 |
83,439,800 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=c1[nH]cc(-c2ccc(CNc3nc(NC[C@@H]4CCO[C@@H]4c4nc(C5CC5)no4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc2)c(=O)[nH]1 | sEH | 1 |
19,251,692 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CC2C=CC1C2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(CO)CC5C=CC4C5)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccc2[nH]1 | sEH | 1 |
82,057,052 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cc1cc(C)nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)n1 | sEH | 1 |
74,118,555 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
81,848,384 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Nc1ccc2c(c1)C(=O)CCC2 | CN(C)c1nc(Cl)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)C(=O)CCC4)n2)s1 | sEH | 1 |
169,017,183 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | Cl.Cn1cc(N)ccc1=O | CN1CCN(C(=O)CCNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
264,922,389 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Cc1conc1CN | COC(=O)c1ccc(Nc2nc(NCc3nocc3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1C | BRD4 | 1 |
201,423,518 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)sc1Br | sEH | 1 |
81,800,729 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | NCC1(C2CC2)CCCO1 | CCC(CC)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(C3CC3)CCCO2)n1)OC | sEH | 1 |
82,423,100 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | CC(CN)N1CCC1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C#N)ccn2)n1)N1CCC1 | sEH | 1 |
207,664,399 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Nc1cc[nH]n1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4csc(=O)[nH]4)nc(Nc4cc[nH]n4)n3)c2O)c1 | HSA | 1 |
81,728,090 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.NC[C@@H]1CCCO1 | CC(=O)Nc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3CCCO3)n2)n1 | sEH | 1 |
188,248,417 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4cc(Cl)ccn4)n3)ccc2[nH]1 | HSA | 1 |
229,665,372 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1c(F)cccc1F | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(F)cccc2F)n1 | BRD4 | 1 |
82,064,324 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cc1ncccc1N | Cc1cc(F)ncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccnc2C)n1 | sEH | 1 |
138,148,498 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1nnn[nH]1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(Nc2nnn[nH]2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
152,391,015 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)sc1C | BRD4 | 1 |
82,099,370 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Cn1c(=O)cc(N)[nH]c1=O | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(=O)n(C)c(=O)[nH]3)n2)c(CO)c1 | sEH | 1 |
269,322,202 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NC[C@@H](COC)OC)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)n1 | HSA | 1 |
81,809,288 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4nc5ccccc5c(=O)[nH]4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)nc2)CC1 | sEH | 1 |
82,934,741 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)n1 | sEH | 1 |
172,641,125 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
26,801,728 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | Nc1cc[nH]n1 | COC(=O)CC(Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc[nH]n2)n1)C(=O)N[Dy] | HSA | 1 |
38,803,393 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
81,770,063 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Nc1cc(Br)cn2ccnc12 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Br)cn3ccnc23)n1)c1c(Cl)cccc1Cl | sEH | 1 |
72,380,955 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCCCN3CCNC(=O)C3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
66,956,704 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1[nH]c(=O)ncc1F | N#Cc1ccc(C[C@H](Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3[nH]c(=O)ncc3F)n2)C(=O)N[Dy])cc1 | HSA | 1 |
81,930,503 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | COc1cccc(N)n1 | COCCNC(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(OC)n2)n1 | sEH | 1 |
83,695,751 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(Nc3ccc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
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