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 |
|---|---|---|---|---|---|---|
97,150,948 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | N#Cc1ccsc1N | COC(=O)c1cnc(Nc2nc(Nc3sccc3C#N)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
289,556,065 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2ccccc2)[nH]n1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
3,879,182 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | CN1CCN(CCN)CC1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(NCCN2CCN(C)CC2)n1 | sEH | 0 |
157,983,141 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Nc1cc(F)cc(F)c1 | C=C1CCC(CNc2nc(Nc3cc(F)cc(F)c3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
42,408,850 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccncc1Cl | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccncc4Cl)nc(Nc4cc(S(C)(=O)=O)ccc4C(=O)N[Dy])n3)cc12 | HSA | 0 |
290,376,992 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | sEH | 0 |
215,068,121 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | NCCc1ncc(Br)s1 | Cc1ncc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)cc1Br | sEH | 0 |
264,822,468 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.NCc1noc2ccc(F)cc12 | CC1CCCC(CNc2nc(NCc3noc4ccc(F)cc34)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)O1 | BRD4 | 0 |
145,223,777 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCCc2c(C)[nH][nH]c2=O)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | sEH | 0 |
264,984,716 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cn1ccnc1N | COc1cc(F)c(Cl)cc1Nc1nc(Nc2nccn2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
69,756,092 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)c1 | sEH | 0 |
147,746,029 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
288,641,415 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3cnc(Cl)cc3Cl)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c1Cl | BRD4 | 0 |
42,642,055 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CN1CCN(CCN)CC1 | Cl.NCC1C=CCC1 | CSc1ncc(Nc2nc(NCCN3CCN(C)CC3)nc(NCC3C=CCC3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
92,387,681 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3cc4cccnc4c4ncccc34)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)cc1)c1ccco1 | sEH | 0 |
27,865,426 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCn1cnc2sccc2c1=O | Nc1ccc(O)cc1C(F)(F)F | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3ccc(O)cc3C(F)(F)F)n2)c1 | HSA | 0 |
64,570,018 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cnc(N)cn1 | COC(CN)CC(N)=O.Cl | COc1cnc(Nc2nc(NCC(CC(N)=O)OC)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
159,269,927 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cl.Nc1cc(O)ccn1 | COC(CNc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2cc(O)ccn2)n1)C1CCOC1 | sEH | 0 |
238,424,581 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(CC1(CNc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CCCCC1)N[Dy] | HSA | 0 |
51,364,669 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(Nc2nc(NCc3c(C)cc(C)[nH]c3=O)nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
126,306,534 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(Nc3cncc(Cl)n3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)C(=O)N1 | BRD4 | 0 |
127,025,559 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCCNC(=O)c1ccccc1F | NC(=O)c1cc(CNc2nc(NCCNC(=O)c3ccccc3F)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
64,250,590 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncc(F)cn1 | Nc1nc2cccc(Br)n2n1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(Nc3ncc(F)cn3)nc(Nc3nc4cccc(Br)n4n3)n2)cc1 | HSA | 0 |
100,235,695 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | N#Cc1ccnc(N)c1 | C=C(C)COCCNc1nc(Nc2cc(C#N)ccn2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
289,531,938 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
144,346,410 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)(C)c1nnc(CNc2nc(NCC(=O)N3CCCO3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)s1 | BRD4 | 0 |
47,194,830 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | NCC(O)COc1cccc(Cl)c1Cl | Cc1cc(C)nc(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)n1 | BRD4 | 0 |
116,078,922 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
142,607,703 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(F)n1 | Nc1c(O)ncnc1O | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(Nc2cccc(F)n2)nc(Nc2c(O)ncnc2O)n1 | BRD4 | 0 |
130,561,787 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1cccnc1Cl | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(F)nc2)nc(Nc2cccnc2Cl)n1 | sEH | 0 |
283,247,319 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2ncccc2F)n1 | BRD4 | 0 |
203,614,898 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc3ncccc3c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 0 |
264,528,051 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc(-c5ccccc5)cn4)nc(N[C@H](CC(=O)N[Dy])Cc4c(F)c(F)c(F)c(F)c4F)n3)sc2c1 | BRD4 | 0 |
116,424,853 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | NCC1CCC2CC2C1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCC2CCC3CC3C2)nc(Nc2ccc3[nH]ncc3c2)n1 | HSA | 0 |
68,463,891 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(F)cc1F | Nc1ccccc1-c1nnn[nH]1 | N#Cc1ccc(Nc2nc(Nc3ccc(F)cc3F)nc(Nc3ccccc3-c3nnn[nH]3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
100,630,493 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Nc1nc(Cl)c2cc[nH]c2n1 | Cc1ccc2cccc(Nc3nc(Nc4nc(Cl)c5cc[nH]c5n4)nc(N[C@@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)c2n1 | sEH | 0 |
38,758,459 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Nc1nc2c(s1)COCC2 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2nc3c(s2)COCC3)n1 | HSA | 0 |
253,268,664 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCc2nc(-c3ccncc3)no2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1)c1ccsc1 | BRD4 | 0 |
79,239,163 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2c(F)cccc2N2CCCC2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
105,072,708 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | BRD4 | 0 |
79,310,359 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4cc(F)c(F)cc4Br)nc(NC4(C(=O)N[Dy])CCCCC4)n3)ccc21 | HSA | 0 |
150,053,423 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(NCc3c[nH]c4ccccc34)n2)c(F)c1 | sEH | 0 |
18,393,580 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)OCCCO2 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CC(C)CC(Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2ccc3c(c2)OCCCO3)n1)C(=O)N[Dy] | HSA | 0 |
231,989,661 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(Nc2cncc(Cl)n2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
267,622,988 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Nc1nc(Cl)c2cn[nH]c2n1 | N#Cc1cc(Nc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)ccc1Cl | sEH | 0 |
223,529,617 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | N#Cc1cc(F)ccc1N | COC(=O)c1ccc(Nc2nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)nc(Nc3ccc(F)cc3C#N)n2)cc1OC | HSA | 0 |
207,358,416 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cl.NCCNC(N)=O | Cc1cc(F)ncc1CNc1nc(NCCNC(N)=O)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | BRD4 | 0 |
62,105,004 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | C#Cc1cccc(N)c1 | Cl.NC1CCC(=O)CC1 | C#Cc1cccc(Nc2nc(NC3CCC(=O)CC3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
202,901,505 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COc1nc(Br)ccc1N | COc1ccc(CNc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3ccc(Br)nc3OC)n2)c(C)c1OC | BRD4 | 0 |
103,738,392 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cl.Cl.NCCNC(=O)c1cnccn1 | COc1cc(CNc2nc(NCCNC(=O)c3cnccn3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c(Br)cn1 | BRD4 | 0 |
266,774,869 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c1 | HSA | 0 |
98,856,461 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
286,807,180 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1ncc(-c2ccccc2)s1 | COc1ccc(O)c(Nc2nc(Nc3ncc(-c4ccccc4)s3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
159,753,832 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | C=CCOCCCN | C=CCOCCCNc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2ccc3c(cnn3C)c2)n1 | HSA | 0 |
62,352,393 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COc1cc(N)ccn1 | Nc1nc(-c2cccnc2)cs1 | COc1cc(Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
65,373,836 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | C#Cc1cccc(N)c1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | C#Cc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1 | sEH | 0 |
272,369,302 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cc1c(Br)cncc1CN.Cl.Cl | C#Cc1ccc(Nc2nc(NCc3cncc(Br)c3C)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1 | HSA | 0 |
235,492,996 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CC(CN)Sc1ccccc1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC(C)Sc4ccccc4)nc(N4Cc5ccccc5C4C(=O)N[Dy])n3)cc2)ccn1 | HSA | 0 |
127,934,110 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1nncs1 | O=C1CC(CNc2nc(Nc3nncs3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)CCN1 | HSA | 0 |
58,051,925 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Nc1ccc2nsnc2c1 | Cc1ccc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
68,898,282 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccc(CN)c(C)c1OC | Nc1cccc(N2CCCC2)c1 | COc1ccc(CNc2nc(Nc3cccc(N4CCCC4)c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)c(C)c1OC | BRD4 | 0 |
2,197,926 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCSCCN | Cl.NCCCNC(=O)C1CCC1 | C#CC[C@@](C)(Nc1nc(NCCCNC(=O)C2CCC2)nc(NCCSCC=C)n1)C(=O)N[Dy] | BRD4 | 0 |
283,934,746 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2cc3ccccc3[nH]c2=O)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | HSA | 0 |
188,044,070 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c(Cl)n1 | sEH | 0 |
17,686,567 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(C)nc1CN.Cl.Cl | CC(C)(C)c1cc(N)n[nH]1 | COc1ccc(C)nc1CNc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 0 |
74,054,901 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ncc(F)cn3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
86,003,659 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4nc(-c5ccc(F)cc5)cs4)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)ccc2N1 | HSA | 0 |
137,708,273 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1cccc(F)n1 | Cc1ncc(Nc2nc(Nc3cccc(F)n3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)cc1Br | sEH | 0 |
6,972,984 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(N)ccc1[N+](=O)[O-] | COc1ccc(C)nc1CN.Cl.Cl | C=CCC(Nc1nc(NCc2nc(C)ccc2OC)nc(Nc2ccc([N+](=O)[O-])c(C)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
178,167,602 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC=C(Cl)Cl)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
85,229,396 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)c1 | sEH | 0 |
144,750,674 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)CCOCC1 | sEH | 0 |
77,937,909 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCC=C(Cl)Cl)nc(NC2(C(=O)N[Dy])CCCC2)n1)c1ccco1 | BRD4 | 0 |
160,920,850 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCCC2SCCS2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1 | HSA | 0 |
133,711,428 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cc(-c5ccccc5)[nH]n4)nc(Nc4c(Br)cc(C(=O)N[Dy])cc4Br)n3)sc2c1 | BRD4 | 0 |
282,375,985 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | CC12CCC(CN)(C1)OC2.Cl | COC(C)(CCNc1nc(NCC23CCC(C)(CO2)C3)nc(N2CSC[C@H]2C(=O)N[Dy])n1)OC | HSA | 0 |
149,940,404 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | NCCc1ccncc1F | Cn1cc(CNc2nc(NCCc3ccncc3F)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)cn1 | sEH | 0 |
268,468,839 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCC(=O)Nc2nccs2)nc(NCc2ccncc2C(F)(F)F)n1)N[Dy] | BRD4 | 0 |
243,452,232 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4cn5cc(Br)ccc5n4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)n2n1 | BRD4 | 0 |
201,829,948 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | COc1ccc(OC)c(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
86,364,550 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cc1cc(CN)c(C)s1 | COc1ncccc1Nc1nc(NCc2cc(C)sc2C)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
56,679,904 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(C#N)c1ccc(N)cc1 | NCC1CCC(F)(F)CC1 | Cc1ccc(C[C@H](Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3ccc(C(C)(C)C#N)cc3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
155,352,593 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | sEH | 0 |
46,981,692 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Nc1ccc2c(c1)OCO2 | CCn1cc2cc(Nc3nc(Nc4ccc5c(c4)OCO5)nc(Nc4cc(C(=O)N[Dy])c(Br)cc4C)n3)ccc2n1 | BRD4 | 0 |
106,496,483 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1ccc2nccnc2c1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCc2ccccn2)nc(Nc2ccc3nccnc3c2)n1 | sEH | 0 |
282,093,696 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3ccncc3Cl)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
137,628,717 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2cc(C)cc(F)c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
138,436,816 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCCN4CCC(C)(F)C4)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)cc(C(F)(F)F)c2)cn1 | HSA | 0 |
269,363,560 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Nc1nc2c(s1)COCC2 | COc1ccc(Nc2nc(Nc3nc4c(s3)COCC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1Cl | HSA | 0 |
268,950,891 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4ccc([N+](=O)[O-])c(F)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)sc2c1 | BRD4 | 0 |
281,364,582 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cl.Cl.NCc1ncc[nH]1 | COc1cccc(Nc2nc(NCc3ncc[nH]3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)c1F | BRD4 | 0 |
50,166,058 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Nc1nnc(S)s1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCC(C)S(C)=O)nc(Nc2nnc(S)s2)n1 | HSA | 0 |
87,123,566 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ncc([N+](=O)[O-])s2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
240,561,021 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | Nc1ccc2nsnc2c1 | O=C(CNc1nc(Nc2ccc3nsnc3c2)nc(Nc2ccc(-c3ccccc3)cn2)n1)N[Dy] | BRD4 | 0 |
267,273,314 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Nc1nc2ccccc2s1 | Cc1cc(F)ccc1Nc1nc(Nc2nc3ccccc3s2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
171,576,634 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | Cn1cc(CNc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)c(=O)[nH]c1=O | HSA | 0 |
211,065,132 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | BRD4 | 0 |
109,276,952 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cl.Cl.NCCNC(=O)c1cnccn1 | Cc1c(F)cccc1Nc1nc(NCCNC(=O)c2cnccn2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | sEH | 0 |
26,191,010 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | COc1cc(CN)c2ccccc2n1 | COC(=O)CC(Nc1nc(NCc2cc(OC)nc3ccccc23)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1)C(=O)N[Dy] | sEH | 0 |
69,678,164 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nc(Cl)cc(Cl)n1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(Nc3nc(Cl)cc(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)c1 | sEH | 0 |
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