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 |
|---|---|---|---|---|---|---|
25,394,541 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cc1cc(=O)oc2cc(N)ccc12 | CN(Cc1ccco1)Cc1ccccc1CN | Cc1cc(=O)oc2cc(Nc3nc(NCc4ccccc4CN(C)Cc4ccco4)nc(N(C)[C@@H](CC4CCCCC4)C(=O)N[Dy])n3)ccc12 | BRD4 | 0 |
242,927,630 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ncccc1C=O | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=Cc1cccnc1Nc1nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | sEH | 0 |
3,004,033 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccn1 | Nc1ccc2c(c1)oc1ccccc12 | C#CC[C@@](C)(Nc1nc(NCc2ccccn2)nc(Nc2ccc3c(c2)oc2ccccc23)n1)C(=O)N[Dy] | HSA | 0 |
63,947,757 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC1CN2CCN1CC2 | NCC(c1cccs1)N1CCOCC1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC3CN4CCN3CC4)nc(NCC(c3cccs3)N3CCOCC3)n2)cc1 | BRD4 | 0 |
67,795,268 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cc(F)c(Cl)cc1N | Cl.Cl.NCc1cn[nH]c1 | COc1cc(F)c(Cl)cc1Nc1nc(NCc2cn[nH]c2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | sEH | 0 |
194,581,487 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)n1C | sEH | 0 |
257,118,900 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | C#Cc1cccc(N)c1 | Nc1ccc(-c2cnco2)cc1 | C#Cc1cccc(Nc2nc(Nc3ccc(-c4cnco4)cc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c1 | BRD4 | 0 |
256,198,642 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COC(=O)c1cc(N)cc(F)c1 | NCc1nc(-c2ccsc2)no1 | COC(=O)c1cc(F)cc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)c1 | HSA | 0 |
150,504,336 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
289,242,048 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCc2cn(C)nc2Br)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
194,555,400 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)c1 | BRD4 | 0 |
155,527,377 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.NCC(F)(F)CC1CC1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2cccnc2)nc(NCC(F)(F)CC2CC2)n1 | BRD4 | 0 |
137,491,655 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | CN(CCN)C1CCOCC1 | COCCNC(=O)CNc1nc(NCCN(C)C2CCOCC2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | sEH | 0 |
249,940,996 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cc1sc(Nc2nc(NCc3cc(=O)nc[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c(C#N)c1C | HSA | 0 |
46,796,426 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1ncc(Cl)c(Cl)n1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2nc(C3CC3)cs2)n1 | sEH | 0 |
87,318,097 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CSSCCN.Cl | CNC(=O)c1ccc(Nc2nc(NCCSSC)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cc1F | HSA | 0 |
227,485,762 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(CN)C1CCCOC1 | COC(CNc1nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C1CCCOC1 | HSA | 0 |
129,579,286 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)C1 | HSA | 0 |
237,842,162 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)nn1 | sEH | 0 |
40,646,764 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1 | HSA | 0 |
2,718,918 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.N#Cc1ccc(CN)nc1 | NCc1cnc(N2CCOCC2)c(F)c1 | C#CC[C@@](C)(Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NCc2ccc(C#N)cn2)n1)C(=O)N[Dy] | BRD4 | 0 |
20,009,259 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(S(C)(=O)=O)cc1N | Nc1cnc(Cl)nc1 | CCC(C)C(Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2cc(S(C)(=O)=O)ccc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
110,606,778 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCOCC23CCCC3)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
127,457,016 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(Nc4ncncc4Br)nc(N[C@H](Cc4ccccc4Cl)C(=O)N[Dy])n3)cc21 | BRD4 | 0 |
247,069,832 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)n1 | sEH | 0 |
250,868,947 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cc1nn(C)c2ncc(CN)cc12.Cl | COc1cnc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)nc1 | HSA | 0 |
19,391,653 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1cc(Cl)c([N+](=O)[O-])cn1 | CC(OC(C)(C)C)C(Nc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1)C(=O)N[Dy] | HSA | 0 |
209,387,574 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1cc(Cl)nnc1Cl | COC(C)(CNc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2cc(Cl)nnc2Cl)n1)C1CC1 | BRD4 | 0 |
225,250,678 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | CCC#CCN | CCC#CCNc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
172,549,647 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1nc(F)nc2nc[nH]c12 | Cc1cccnc1NC(=O)CCNc1nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])nc(Nc2nc(F)nc3nc[nH]c23)n1 | BRD4 | 0 |
244,456,317 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | NCCC1CCOC1 | Cc1cn(-c2cc(Nc3nc(NCCC4CCOC4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
29,298,513 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3ccc4ncoc4c3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cc1CN1CCOCC1 | BRD4 | 0 |
261,012,515 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NC[C@@H]1CCCO1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NC[C@@H]2CCCO2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 0 |
157,706,697 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCc2cccnc2)n1 | BRD4 | 0 |
176,948,979 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(Nc2cc(I)ccc2C(=O)N[Dy])nc(Nc2sc(C)c(C)c2C#N)n1 | BRD4 | 0 |
201,754,367 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cn1c(=O)cc(N)[nH]c1=O | COC(=O)c1occc1Nc1nc(Nc2cc(=O)n(C)c(=O)[nH]2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
38,363,077 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2sc(N(C)C)nc2Cl)nc(NCc2c(F)ccc(F)c2OC)n1 | HSA | 0 |
192,492,280 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(O)CCCC3)nc(Nc3nc4c(s3)COCC4)n2)c(O)c1 | HSA | 0 |
216,131,783 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1ccc2c(c1)CCCC2=O | Cc1cccnc1NC(=O)CCNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | sEH | 0 |
45,512,381 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(Nc2cc(Br)ccc2CO)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | sEH | 0 |
272,161,115 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Nc1ccc(Br)c(F)n1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2ccc(Br)c(F)n2)n1)N[Dy] | sEH | 0 |
289,256,249 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCC(=O)NCc4ccncc4)nc(N4CCCC[C@@H]4C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
119,088,842 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cl.Cn1cc(N)ccc1=O | Cc1cc(C)c(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)c(=O)[nH]1 | sEH | 0 |
222,388,515 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc4nn(CC)cc4c3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)[nH]1 | BRD4 | 0 |
2,273,453 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CC)(CN)OC | Nc1nc(Cl)c2cc[nH]c2n1 | C#CC[C@@](C)(Nc1nc(NCC(CC)(CC)OC)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1)C(=O)N[Dy] | sEH | 0 |
41,475,470 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC1(F)CCN(CCN)C1.Cl.Cl | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(NCCN2CCC(C)(F)C2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1)OC(C)(C)C | sEH | 0 |
204,812,220 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2ncco2)n1 | BRD4 | 0 |
217,722,698 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3ccc(F)cn3)nc(Nc3cccnc3C(=O)N[Dy])n2)c1 | sEH | 0 |
235,093,168 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cc(Cl)ccc1F | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])C1CN(c2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(Nc3cc(Cl)ccc3F)n2)C1 | HSA | 0 |
11,404,774 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cnsc1 | Cl.NCc1cc2ccccc2[nH]c1=O | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3cnsc3)nc(NCc3cc4ccccc4[nH]c3=O)n2)C(=O)N[Dy])cc1 | HSA | 0 |
253,257,263 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Nc1cccc(OCc2ccccc2)c1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2cccc(OCc3ccccc3)c2)n1)N[Dy] | sEH | 0 |
200,783,565 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCC3(SC)CCOCC3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cn1 | BRD4 | 0 |
125,401,169 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1cccc(F)n1 | CCOC(CNc1nc(Nc2cccc(F)n2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
235,158,567 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N3CC(C(=O)N[Dy])C3)n2)CCSC1 | BRD4 | 0 |
64,024,239 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccncn1 | Nc1nc[nH]n1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCc3ccncn3)nc(Nc3nc[nH]n3)n2)cc1 | BRD4 | 0 |
26,091,546 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1nc(-c2cccnc2)cs1 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CN(c1nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nc(Nc2nc(-c3cccnc3)cs2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 0 |
210,790,458 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2nccc3[nH]ccc23)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1)NCc1ccccc1 | BRD4 | 0 |
51,593,834 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ccc(C#N)cc1N | NCCS(=O)Cc1ccccc1 | Cc1cc(C)c(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3cc(C#N)ccc3C)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
70,939,914 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CCON(CC)C(=O)CN.Cl | COC(C)(CCN)OC | CCON(CC)C(=O)CNc1nc(NCCC(C)(OC)OC)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
258,668,258 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Nc1c(O)ncnc1O | NC(=O)N1CCC(CNc2nc(Nc3c(O)ncnc3O)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)C1 | sEH | 0 |
76,749,912 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(NCCn2cnc3ccsc3c2=O)nc(NC2(C(=O)N[Dy])CCC2)n1 | BRD4 | 0 |
147,979,724 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(Nc4ccc(F)c(Cl)c4)nc(Nc4c(Cl)cccc4C(=O)N[Dy])n3)sc2C1 | sEH | 0 |
158,988,597 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(Nc2cnc(Br)cn2)nc(Nc2cc(Cl)nnc2Cl)n1 | BRD4 | 0 |
183,230,700 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1nccnc1Cl | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2nccnc2Cl)n1 | BRD4 | 0 |
12,419,093 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(N)ccc1[N+](=O)[O-] | CC(CCN)S(C)=O | Cc1nc(Nc2nc(NCCC(C)S(C)=O)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | sEH | 0 |
289,573,002 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2cc(Br)no2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | BRD4 | 0 |
226,610,059 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | COc1ccc(N)cc1OC | C#CCOc1cccc(CNc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c1 | HSA | 0 |
79,379,406 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | O=C(CCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(NC2(C(=O)N[Dy])CCCCC2)n1)Nc1ccncc1 | BRD4 | 0 |
253,100,590 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1cc(C)c(CNc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)c(=O)[nH]1 | HSA | 0 |
270,049,778 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2ccc3c(c2)C(O)CCC3)n1)N[Dy] | sEH | 0 |
68,296,253 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCC1(OCCO)CCC1 | Nc1nc2ccccc2o1 | N#Cc1ccc(Nc2nc(NCC3(OCCO)CCC3)nc(Nc3nc4ccccc4o3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
55,512,356 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2nc(C3CC3)cs2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | sEH | 0 |
174,390,718 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | NCC1CCN(c2ccncc2)CC1 | CC1(CCCCNc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)OCCO1 | HSA | 0 |
51,480,302 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(OC)c(N)c1 | CS(=O)C1(CN)CCC1 | COc1ccc(OC)c(Nc2nc(NCC3(S(C)=O)CCC3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
197,837,321 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)ccc1Cl | sEH | 0 |
222,243,018 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1cccnc1Cl | O=C(N[Dy])c1ccncc1Nc1nc(Nc2cccnc2Cl)nc(Nc2nccnc2Cl)n1 | BRD4 | 0 |
199,266,489 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cccc(CN3CCCCC3)c2)n1 | BRD4 | 0 |
130,239,144 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCCCN2C(=O)CCC2=O)nc(NCC(F)(F)C(F)(F)F)n1 | BRD4 | 0 |
84,833,188 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)nc(Nc3nc(F)nc4nc[nH]c34)n2)c1 | HSA | 0 |
55,168,229 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | NCC1(O)CC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCC2(O)CC2)nc(Nc2ccc3c(cnn3C)c2)n1 | sEH | 0 |
77,692,708 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1cc(F)c(F)cc1Br | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4cc(F)c(F)cc4Br)nc(NC4(C(=O)N[Dy])CCCC4)n3)CC(=O)N2C)cnn1C | HSA | 0 |
43,788,032 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(CN)CC(N)=O.Cl | NCCC(=O)NCc1ccncc1 | COC(CNc1nc(NCCC(=O)NCc2ccncc2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1)CC(N)=O | sEH | 0 |
267,120,449 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)c1scnc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
80,212,412 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])C1(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)CCOCC1 | sEH | 0 |
283,528,386 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Nc1ccc2c(c1)CCCC2=O | COc1ccc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)cc1Cl | BRD4 | 0 |
99,812,959 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2noc(C3CCOCC3)n2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | HSA | 0 |
9,968,821 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)C(O)CN.Cl | Nc1ccc2nccnc2c1Br | C=CC[C@H](Nc1nc(NCC(O)C(=O)NC)nc(Nc2ccc3nccnc3c2Br)n1)C(=O)N[Dy] | HSA | 0 |
18,537,117 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCSCCN | Cc1ccc(C#N)cc1N | C=CCSCCNc1nc(Nc2cc(C#N)ccc2C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 0 |
104,629,690 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cl.NCCC(=O)NCc1ccccc1 | CC(C)CC(C)(CNc1nc(NCCC(=O)NCc2ccccc2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | HSA | 0 |
84,978,986 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | CC(F)(F)CN.Cl | C=C(C)COCCNc1nc(NCC(C)(F)F)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | sEH | 0 |
168,345,570 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCC2CCCC2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1)c1ccco1 | BRD4 | 0 |
203,721,973 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])c1cc(I)ccc1Nc1nc(Nc2cc(C(F)(F)F)cnc2Cl)nc(Nc2nccnc2Cl)n1 | HSA | 0 |
104,871,776 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | Cn1cc(CN)cn1 | COc1ccnc(Nc2nc(NCc3cnn(C)c3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)n1 | sEH | 0 |
173,810,095 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(NCC=C(Cl)Cl)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)ccc1F | HSA | 0 |
109,520,793 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC2Cc3ccccc3C2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | BRD4 | 0 |
85,896,302 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cl.NCC1CC2CC1C1CC21 | O=C(N[Dy])[C@H](Nc1nc(NCC2CC3CC2C2CC32)nc(Nc2ccc(N3CCCC3=O)cc2)n1)C1CCCC1 | sEH | 0 |
36,054,371 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1ccc(O)c(N)c1 | Cc1ccc(F)c(N)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(C)ccc3F)nc(Nc3ccc(OC)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
45,625,867 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4ccc5c(c4)CNCC5)nc(N4CCC[C@@]4(C)C(=O)N[Dy])n3)on2)c1 | HSA | 0 |
10,682,140 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc2cccnc2c2ncccc12 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc3cccnc3c3ncccc23)nc(N[C@@H](CC=C)C(=O)N[Dy])n1 | HSA | 0 |
107,486,680 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1nc2ccc(Cl)cc2s1 | O=C1CSC(Nc2nc(Nc3nc4ccc(Cl)cc4s3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)=N1 | HSA | 0 |
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