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 |
|---|---|---|---|---|---|---|
219,984,394 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccc2cnccc2c1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cccc3ocnc23)n1 | HSA | 1 |
259,583,436 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COc1cnc(N)nc1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ncc(OC)cn2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1)Oc1ccccc1C | BRD4 | 1 |
82,561,832 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)ccc3F)n2)C(C)O1 | sEH | 1 |
152,087,635 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCc3cnc4n3CCOC4)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)nn1 | HSA | 1 |
273,244,305 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(F)cc1CO | O=C(C[C@H](Cc1cccs1)Nc1nc(Nc2ccc(F)cc2CO)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
78,884,789 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(NC3(C(=O)N[Dy])CCCCC3)n2)c1 | sEH | 1 |
244,914,684 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1ccc[nH]c1=O | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
83,822,228 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3OCCc4ccsc43)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)CC1 | sEH | 1 |
52,256,537 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncc(Cl)c(Cl)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc(C)c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3ncc(Cl)c(Cl)n3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
82,409,471 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc(F)cc4C#N)n3)sc2c1 | sEH | 1 |
74,742,115 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1nncs1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2nncs2)n1 | HSA | 1 |
103,173,740 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCCC4CSC4)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)ccc21 | sEH | 1 |
82,795,172 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Nc1cnc(Cl)cn1 | C#CCOc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cn3)n2)cc1 | sEH | 1 |
229,366,704 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC2Cc3ccccc3C2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)c1ccsc1 | BRD4 | 1 |
83,689,973 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | NCC1CCC(F)(F)CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC(F)(F)CC3)nc(Nc3ccc(Cl)c(F)c3)n2)CC1 | sEH | 1 |
17,599,197 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | Cc1cc(N)cnc1Br | CNC(=O)c1ccc(Nc2nc(Nc3cnc(Br)c(C)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
124,549,080 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1cc(F)ccc1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
53,172,625 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1n[nH]c2cc(Cl)ccc12 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | HSA | 1 |
82,377,656 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.NCCCN1C(=O)CCC1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCCN3C(=O)CCC3=O)nc(NCc3nnc(-c4ccncc4)[nH]3)n2)CC1 | sEH | 1 |
254,333,521 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | HSA | 1 |
83,383,160 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCCC4CCCC4(F)F)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)sc2c1 | sEH | 1 |
194,601,484 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)n1 | HSA | 1 |
85,850,386 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2cc3cccnc3c3ncccc23)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1)Sc1ccccc1 | HSA | 1 |
81,914,207 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.NCc1cscc1C(F)(F)F | COC(C)(CNc1nc(NCc2cscc2C(F)(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)C1CC1 | sEH | 1 |
157,907,953 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(Nc2cncnc2)nc(Nc2ncnc(Cl)c2Cl)n1 | HSA | 1 |
251,086,141 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncnc2[nH]ncc12 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2ncnc3[nH]ncc23)n1)N[Dy] | HSA | 1 |
257,990,802 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCc1nccc(C2CC2)n1 | O=C(C[C@@H](Nc1nc(NCCc2nccc(C3CC3)n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
30,407,281 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1ccc2cccc(N)c2n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2cccc3cnccc23)nc(Nc2cccc3ccc(C)nc23)n1 | HSA | 1 |
212,318,568 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)n1 | BRD4 | 1 |
282,053,638 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1c(F)cccc1F | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(Nc2ccc3cnccc3c2)nc(Nc2c(F)cccc2F)n1 | HSA | 1 |
53,282,085 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | NCCC(=O)NCc1ccncc1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCC(=O)NCc2ccncc2)nc(Nc2cccc3[nH]ccc23)n1 | BRD4 | 1 |
200,460,359 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2nncs2)n1 | sEH | 1 |
59,320,072 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | HSA | 1 |
83,828,579 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)c1Cl | sEH | 1 |
138,172,514 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1nc2cnccc2s1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCc2nc3cnccc3s2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
65,691,695 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CSSCCN.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCSSC)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)o1 | sEH | 1 |
83,576,138 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCCNC(=O)c4cccnc4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)n2)cc1 | sEH | 1 |
253,632,510 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)n1 | BRD4 | 1 |
82,141,370 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | NCc1cccc2c1OCO2 | Cc1nc(Cl)ccc1Nc1nc(NCc2cccc3c2OCO3)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
127,979,882 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCc2nc3cnccc3s2)nc(NCC2CCN(c3ccncc3)CC2)n1 | sEH | 1 |
124,461,051 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1sc(CN)nc1C(C)C | COc1ccc(Nc2nc(NCc3nc(C(C)C)c(C)s3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
39,728,020 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2cncc(F)c2)nc(Nc2cccc(OC)c2C(=O)N[Dy])n1 | HSA | 1 |
82,758,860 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Nc1c(O)ncnc1O | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncc(Cl)c(Cl)n3)nc(Nc3c(O)ncnc3O)n2)CC1 | sEH | 1 |
83,204,927 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCc3nccn3-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
81,711,179 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.NCCC1CC2(CCC2)CO1 | C#Cc1ccc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
25,002,462 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1nc(-c2cccnc2)cs1 | CC(CN)Sc1ccccc1 | CCc1cccc(Nc2nc(NCC(C)Sc3ccccc3)nc(Nc3nc(-c4cccnc4)cs3)n2)c1C(=O)N[Dy] | BRD4 | 1 |
19,532,529 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncn1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccncn3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)sn1 | BRD4 | 1 |
62,545,276 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cnc5c(c4)c(C)nn5C)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
139,262,381 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCC1CCC(F)(F)CC1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
265,502,942 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)CC(C)O1 | sEH | 1 |
163,927,141 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(NCc2cncc(F)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)NCCN1CCOCC1 | HSA | 1 |
74,938,869 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCCOc1cccnc1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCOc2cccnc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
82,341,017 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3CCCO3)n2)c1 | sEH | 1 |
17,689,314 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | NCC1(O)CCSC1 | COc1ccc(CNc2nc(NCC3(O)CCSC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
103,792,009 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COc1cncc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
100,258,445 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.NCCc1cc(Br)c(Br)s1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CC1 | sEH | 1 |
82,389,569 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncns3)n2)C1 | sEH | 1 |
50,602,288 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | HSA | 1 |
82,612,619 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])C1CCC(CNc2nc(NCc3ncccc3F)nc(Nc3ccc(F)c(Cl)c3)n2)CC1 | sEH | 1 |
19,551,213 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CC(C)(C#N)c1ccc(N)cc1 | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)C(=O)N[Dy] | BRD4 | 1 |
277,233,130 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCc2ccc(-n3cncn3)cc2)nc(NCc2cncc(F)c2)n1)N[Dy] | HSA | 1 |
253,615,868 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cl.NCC1CCOCC12CCCC2 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2cc(Cl)cnc2Cl)n1)N[Dy] | sEH | 1 |
18,196,546 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1cc(-c2cccc(Br)c2)no1 | CC(C)CC(Nc1nc(NCCC2CSC2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1)C(=O)N[Dy] | HSA | 1 |
249,543,098 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | CC(CNc1nc(NCc2cn3cc(Br)ccc3n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
97,020,520 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC(C)(F)F)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)sc1C | HSA | 1 |
222,068,467 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1ccsc1 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2ccsc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
20,892,451 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | NCc1nc2c(s1)CCCCC2 | CCCCC(Nc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | HSA | 1 |
8,502,717 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | C=CCC[C@@H](Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
272,898,144 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)c1Cl | BRD4 | 1 |
83,229,533 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(C)n3)n2)o1 | sEH | 1 |
47,871,547 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1nnn[nH]1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2cncc(F)c2)nc(Nc2nnn[nH]2)n1 | HSA | 1 |
83,245,283 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | CS(=O)CC(O)CN.Cl | Cc1sc(C)c(CNc2nc(NCC(O)CS(C)=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1Br | sEH | 1 |
163,586,280 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CC(CN)Cn1cccn1 | CNC(=O)c1ccc(Nc2nc(NCC(C)Cn3cccn3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cc1F | BRD4 | 1 |
82,252,022 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCC(=O)NCc3ccncc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
280,458,259 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCC2CCN(C(N)=O)C2)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
26,314,297 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC(CC(=O)OC)C(=O)N[Dy])n2)cc1F | HSA | 1 |
213,709,857 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1nc2c(s1)CCCC2 | CNC(=O)c1ccc(Nc2nc(Nc3nc4c(s3)CCCC4)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
157,565,548 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3ccccc3-c3cnn(C)c3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)c(C)o1 | HSA | 1 |
31,001,167 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2ccccc2[nH]1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc4ccccc4[nH]3)n2)cn1 | HSA | 1 |
54,263,038 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cc2cccnc2c2ncccc12 | NCc1ccon1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccon3)nc(Nc3cc4cccnc4c4ncccc34)n2)c1C | HSA | 1 |
13,949,604 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(Oc2cccnc2)c(F)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
81,897,215 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cc1nn(C)c2ncc(CN)cc12.Cl | COC(=O)c1cccc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
218,010,715 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1sc(C)cc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2cc(C)sc2C(=O)OC)n1 | HSA | 1 |
82,099,871 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(C)nc2Cl)n1 | sEH | 1 |
120,331,162 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)s1 | HSA | 1 |
61,520,315 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cncc(F)c2)nc(NCc2ccc(Oc3cccnc3)c(F)c2)n1 | sEH | 1 |
82,546,871 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
82,791,983 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 1 |
74,817,574 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCC3(CO)CC4C=CC3C4)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
82,454,816 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(C(F)(F)F)co3)nc(NCC34CC=CC(C3)OC4)n2)CC1 | sEH | 1 |
169,864,250 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cc1ccncc1N | Cc1ccncc1Nc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
67,243,476 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC[C@@H]1COC[C@H]1O | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 1 |
151,929,917 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
6,341,054 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCC1CCC2(CCC2)CO1 | C=CCC(CC=C)(Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | sEH | 1 |
229,716,537 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc(N3CCOCC3)cc2)n1 | BRD4 | 1 |
227,265,469 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCCc4nccc(C5CC5)n4)nc(NCc4cnc5n4CCOC5)n3)sc2c1 | HSA | 1 |
284,584,714 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1nccc(-c2cccnc2)n1 | COc1c(F)cc(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1F | HSA | 1 |
82,039,835 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cc1cc(C#N)c(N)s1 | Cc1cc(C#N)c(Nc2nc(NCc3oc4ccc(F)cc4c3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
212,958,427 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
82,891,877 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COC(=O)c1cnc(N)cn1 | CCN(CCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cnc(C(=O)OC)cn2)n1)S(C)(=O)=O | sEH | 1 |
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