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 |
|---|---|---|---|---|---|---|
86,455,495 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(C)c(Br)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | HSA | 1 |
74,559,549 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1ccc2c(c1)COC2=O | O=C(CCNc1nc(Nc2ccc3c(c2)COC3=O)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)Nc1ccncc1 | BRD4 | 1 |
90,686,367 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1cc(Br)no1 | COc1ccc(Nc2nc(NCc3cc(Br)no3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
260,013,546 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NC1=NC(=O)CS1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NC2=NC(=O)CS2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
83,204,030 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCc2c(C)nn(-c3ccccc3C)c2C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
10,439,133 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC[C@@H]1CCCO1 | Nc1cc(Cl)c(O)c(Cl)c1 | C=CC[C@H](Nc1nc(NC[C@@H]2CCCO2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
18,814,319 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1cncc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | sEH | 1 |
89,459,344 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCS(=O)CCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
81,969,662 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Nc1cnc(Cl)c(Cl)c1 | COc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)c(Cl)c3)n2)cc1C#N | sEH | 1 |
163,950,423 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc(=O)[nH]cc1Br | Cn1cc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Br)nc(Nc3nc(=O)[nH]cc3Br)n2)ccc1=O | BRD4 | 1 |
82,482,236 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(NCCN3CC4CCC3C4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n(-c2ccccc2)n1 | sEH | 1 |
44,327,970 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CC2(CC2)CO1 | Cl.Cn1cc(N)ccc1=O | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2CC3(CC3)CO2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
274,413,726 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1ccc2c(c1)CNC2=O | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 1 |
291,274,866 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Nc1nccc(=O)[nH]1 | Cc1cc(O)ccc1Nc1nc(Nc2nccc(=O)[nH]2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
81,833,855 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | NCc1nc(-c2ccsc2)no1 | CCOc1cc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
273,873,064 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1ccncc1N | Cl.Cl.Cn1cncc1CN | Cc1ccncc1Nc1nc(NCc2cncn2C)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | HSA | 1 |
263,323,046 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCCC2CSC2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1)Sc1ccccc1 | sEH | 1 |
4,146,900 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccnc(-c2ccccc2)c1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
191,265,256 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4C(=O)SC(=Cc5cccs5)C4=O)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)ccc2[nH]1 | HSA | 1 |
21,506,389 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccc2[nH]ccc2c1 | Cl.NCc1nnc2ncccn12 | CCCCC(Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCc2nnc3ncccn23)n1)C(=O)N[Dy] | HSA | 1 |
82,050,665 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cn1c(N)cc(=O)n(C)c1=O | Cc1cc(C#N)cnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(=O)n(C)c(=O)n2C)n1 | sEH | 1 |
33,866,047 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCC(CNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(OC)ccc2C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 1 |
82,786,973 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | Nc1ccc(O)cc1C(F)(F)F | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)CC1 | sEH | 1 |
43,916,951 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)c(N)s1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cc(C#N)c(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)s1 | sEH | 1 |
289,291,250 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.Cl.N=C(N)CCCN | N=C(CCCN)Nc1nc(NCC2Cc3ccccc3C2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 1 |
227,577,084 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc1 | BRD4 | 1 |
82,249,259 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | NCCC(O)C1CCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC(O)C3CCCC3)nc(NCC(=O)N3CCCO3)n2)CC1 | sEH | 1 |
8,635,675 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncc1Cl | COC(=O)c1c[nH]nc1N | C=CCC[C@@H](Nc1nc(Nc2ccncc2Cl)nc(Nc2n[nH]cc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 1 |
112,493,898 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | NCc1cc2c(s1)CCSC2 | COc1ccccc1-c1nnc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)s1 | BRD4 | 1 |
17,863,026 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(Cl)ccc1N | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2ccc(Cl)nc2C)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
229,465,848 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cc(O)ccn2)n1 | BRD4 | 1 |
66,868,317 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | CC(CCN)S(C)=O | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCC(C)S(C)=O)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
83,502,308 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)n[nH]1 | sEH | 1 |
222,068,503 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
284,718,480 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1cc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
81,848,225 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Nc1cc(Cl)ccn1 | CN(C)c1nc(Cl)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)ccn3)n2)s1 | sEH | 1 |
83,624,393 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(NCc3cccs3)n2)CC1 | sEH | 1 |
81,813,602 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3n[nH]cc3C(=O)OCC)n2)cn1 | sEH | 1 |
265,709,095 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1cc(C2CC2)[nH]n1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cc(C3CC3)[nH]n2)n1)N[Dy] | HSA | 1 |
18,874,638 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(F)ccc1N | Cn1cc(N)cn1 | Cc1cc(F)ccc1Nc1nc(Nc2cnn(C)c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
208,086,850 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(Nc3nncs3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)sc2c1CCCC2 | HSA | 1 |
5,013,907 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | Cl.NCC(=O)NCc1ccncc1 | C#CC[C@H](Nc1nc(NCC(=O)NCc2ccncc2)nc(NCc2cnc3n2CCOC3)n1)C(=O)N[Dy] | HSA | 1 |
188,326,575 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1 | BRD4 | 1 |
245,213,282 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NCC1CCC(C(F)F)CC1 | CC1CN(S(=O)(=O)CCNc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CC(C)O1 | sEH | 1 |
32,978,107 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | COc1cncc(N)n1 | NCCc1ccncc1F | COc1cncc(Nc2nc(NCCc3ccncc3F)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
210,196,777 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])c1cccc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)c1 | HSA | 1 |
108,324,643 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cnccn1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCC=Cc2cccnc2)nc(Nc2cnccn2)n1 | HSA | 1 |
65,909,470 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NC1CCC(=O)CC1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NC2CCC(=O)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 1 |
127,877,494 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4c(C)ccnc4Cl)nc(N[C@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,042,604 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Nc1nc2cc(Br)ccn2n1 | Cc1c(Br)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 1 |
82,054,151 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | NCCC1CCOC1 | Cc1cc(C)c(Nc2nc(NCCC3CCOC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
82,658,426 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)ncc1[N+](=O)[O-] | sEH | 1 |
82,616,132 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | sEH | 1 |
188,415,725 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cncc(F)c3)n2)s1 | sEH | 1 |
206,829,163 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1nncs1 | O=C(N[Dy])c1ccc2cc(Nc3nc(Nc4ccc(F)cn4)nc(Nc4nncs4)n3)ccc2c1 | HSA | 1 |
192,702,221 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)c(O)c1 | sEH | 1 |
81,877,652 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1cnc(N2CCOCC2)c(F)c1 | CNC(=O)c1ccc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1F | sEH | 1 |
82,752,995 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc(F)cc(F)n4)n3)on2)c1 | sEH | 1 |
70,194,611 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | sEH | 1 |
274,300,928 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(Br)ccc1CO | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(Nc2cc(Br)ccc2CO)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
54,484,907 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | CCOC(=O)c1ncccc1N | C=C1CCC(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3C)nc(Nc3cccnc3C(=O)OCC)n2)CC1 | sEH | 1 |
152,089,210 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc(C(=O)N2CCOCC2)cc1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | HSA | 1 |
82,291,883 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1ccc2ncccc2c1 | O=C(N[Dy])C1CCC(CNc2nc(NCC=C(Cl)Cl)nc(Nc3ccc4ncccc4c3)n2)CC1 | sEH | 1 |
82,190,972 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1nnn[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3nnn[nH]3)n2)CC1 | sEH | 1 |
50,230,307 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2cc(Br)ccn2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | sEH | 1 |
221,637,352 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCC=Cc2cccnc2)nc(Nc2cnccc2C(=O)N[Dy])n1 | HSA | 1 |
83,773,526 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cc1sc(C)c(CN)c1Br.Cl | Cc1sc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(CN4CCCCC4)c3)n2)c1Br | sEH | 1 |
114,162,834 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(Nc2cc(Cl)nnc2Cl)n1)C1CCCCC1 | BRD4 | 1 |
64,066,599 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 1 |
82,766,786 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncc(F)cn3)nc(Nc3nc4c(Br)cccc4s3)n2)CC1 | sEH | 1 |
125,135,297 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
82,796,018 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | C#CCOc1cccc(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
52,081,878 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1ncc[nH]1 | Cc1cc(C)c(Nc2nc(NCc3ncc[nH]3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
163,182,210 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCCc1ncc(Br)s1 | O=C(O)c1cc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)cc(C(=O)N[Dy])c1 | BRD4 | 1 |
245,419,405 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2ncc(OC)cn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 1 |
82,185,335 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)n1)c1cnccn1 | sEH | 1 |
83,822,792 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4nc(-c5ccc(Cl)cc5)cs4)n3)ccc21 | sEH | 1 |
104,398,657 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
82,688,528 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | CS(=O)(=O)c1ccc(N)cc1F | CS(=O)(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(N4CCCC4)c3)n2)cc1F | sEH | 1 |
190,252,426 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ncns3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)o1 | HSA | 1 |
60,026,137 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCOC(=O)c1cccnc1N | Cc1nc(CN)sc1C | CCOC(=O)c1cccnc1Nc1nc(NCc2nc(C)c(C)s2)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | HSA | 1 |
174,824,839 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCc2cncc(F)c2)nc(NCC(O)c2ccc(Cl)s2)n1 | HSA | 1 |
203,299,702 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCCN1CC2CCC1C2 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCCN2CC3CCC2C3)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
49,534,067 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3cncc(F)c3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)s1 | sEH | 1 |
273,020,364 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc(Cl)s1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2cnc(Cl)s2)n1)N[Dy] | BRD4 | 1 |
82,516,352 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc1C | sEH | 1 |
169,745,186 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
163,877,544 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Nc1ccc2c(c1)CNC2=O | N=C(CCCN)Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | BRD4 | 1 |
82,389,593 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncns2)n1 | sEH | 1 |
82,141,097 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cc1nc(Cl)ccc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
293,361,199 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | COc1cnc(Nc2nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)cn1 | HSA | 1 |
176,609,462 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | N#CC1=C(N)CCC1 | CCOC(=O)c1ncccc1Nc1nc(NC2=C(C#N)CCC2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 1 |
257,918,385 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCc1cc(=O)c(O)co1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
83,247,206 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
83,610,584 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc4c3OCO4)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)CC1 | sEH | 1 |
81,996,671 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cc1cccc(CCCN)n1 | COc1cnc(CNc2nc(NCCCc3cccc(C)n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
187,879,907 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)n2)cc1 | sEH | 1 |
262,776,703 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cl.Cl.NCC(O)c1ccncc1 | COC1(OC)CC(CNc2nc(NCC(O)c3ccncc3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)C1 | HSA | 1 |
218,698,887 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NCC3(Cc4ccccc4)CC3)n2)ccn1 | BRD4 | 1 |
82,334,081 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCCc2cc(Br)c(Br)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)Oc1ccccc1C | sEH | 1 |
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