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 |
|---|---|---|---|---|---|---|
34,311,760 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NC1CCC(=O)CC1 | Cc1cccc(N)c1Cl | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(C)c3Cl)nc(NC3CCC(=O)CC3)n2)c1 | HSA | 1 |
229,113,843 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCc2ccc(SC)o2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
83,419,550 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CCOC(=O)c1cncnc1N | CCOC(=O)c1cncnc1Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,253,054 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC(F)(F)C(F)(F)F)n3)sc2c1 | sEH | 1 |
20,792,889 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc2c(c1)CCCC2=O | CCCCC(Nc1nc(NCC(CC)Oc2ccccc2C)nc(Nc2ccc3c(c2)CCCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
81,988,124 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Nc1ccsc1.O=C(O)C(=O)O | COc1cccc(F)c1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccsc2)n1 | sEH | 1 |
81,875,303 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NC[C@@H]4C[C@@H]5O[C@H]4[C@H]4C[C@H]45)n3)cc2)ccn1 | sEH | 1 |
82,275,749 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCC3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCSC1 | sEH | 1 |
272,082,114 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
82,344,992 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)sc1C | sEH | 1 |
47,974,633 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(C)c1ocnc1CN.Cl | NCc1nc2ccccc2s1 | Cc1cc(Br)c(Nc2nc(NCc3nc4ccccc4s3)nc(NCc3ncoc3C(C)(C)C)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
83,609,816 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc4c3OCO4)nc(NCc3nccn3-c3ccccc3)n2)CC1 | sEH | 1 |
74,741,602 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(N2CCCC2)ccn1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(N3CCCC3)ccn2)n1 | HSA | 1 |
82,079,990 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Nc1nc(Br)cn2ccnc12 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(Br)cn4ccnc34)n2)n(C(C)C)n1 | sEH | 1 |
88,744,283 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)n1 | sEH | 1 |
82,380,179 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4nnc5ncccn45)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc2O1 | sEH | 1 |
116,371,527 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(Nc2ccc(Cl)c(F)c2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
81,746,144 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2ncoc2C(C)(C)C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
93,291,925 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1cncc(F)c1 | Cn1cncc1C(CNc1nc(Nc2cncc(F)c2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1)N1CCCC1 | HSA | 1 |
83,709,005 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | CC1(C)CCOC1CCN | CC1(C)CCOC1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(F)cn2)n1 | sEH | 1 |
255,443,788 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1cncc(F)c1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCc3cncc(F)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)sc1C | HSA | 1 |
82,865,192 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | NCc1nccs1 | CC1(C)CC(CNc2nc(NCc3nccs3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C(C)(C)O1 | sEH | 1 |
9,865,764 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)c1c(Cl)cccc1Cl | Cl.Cn1cc(N)ccc1=O | C=CC[C@H](Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
241,279,190 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1nc(-c2ccsc2)no1 | O=C(COC[C@H]1CCCN1c1nc(NCc2cncc(F)c2)nc(NCc2nc(-c3ccsc3)no2)n1)N[Dy] | sEH | 1 |
83,559,677 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCCC3CSC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)n1 | sEH | 1 |
51,714,442 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccsc1.O=C(O)C(=O)O | Cc1cc(C)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccsc3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
167,218,974 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 1 |
54,642,870 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.NCC1CCCC1 | CNC(=O)c1ccc(Nc2nc(NCC3CCCC3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1F | BRD4 | 1 |
167,087,547 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | NCc1ccc(CN2CCCC2=O)cc1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 1 |
25,236,135 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COC(=O)c1cc(N)ccc1F | Cc1cc(N)ccc1F | COC(=O)c1cc(Nc2nc(Nc3ccc(F)c(C)c3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
83,431,265 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)CC1 | sEH | 1 |
18,706,893 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | Cl.Cl.NCc1ncccc1F | COC(=O)c1ccc(Nc2nc(NCc3ncccc3F)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1OC | BRD4 | 1 |
81,726,122 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NCc1nnc2c(=O)[nH]ccn12 | C=CCSCCNc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
118,508,262 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
211,246,804 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nsnc2c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])c1cccc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)c1C(=O)O | HSA | 1 |
29,282,811 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1nc2c(s1)CCCC2 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
247,601,495 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCC1CCN(c2ccncc2)CC1 | COc1cncc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c1 | sEH | 1 |
109,449,320 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | sEH | 1 |
74,121,336 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCc2nnc(C(C)(C)C)s2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
20,355,327 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(OCCO)CCC1 | Nc1cc(Cl)c(F)c(Cl)c1 | CCC(C)C(Nc1nc(NCC2(OCCO)CCC2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,241,281 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCCCc3nnc(C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
97,615,549 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cnoc4C4CC4)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
217,660,638 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])c1ncccc1Nc1nc(NCc2ncccc2F)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
82,794,218 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | COc1ccnc(N)c1 | C#CCOc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(OC)ccn3)n2)cc1 | sEH | 1 |
28,977,277 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cncc(F)c1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
69,170,952 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cn1cc(N)ccc1=O | Nc1nc2ccccc2s1 | Cn1cc(Nc2nc(Nc3nc4ccccc4s3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)ccc1=O | BRD4 | 1 |
147,796,212 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NC/C=C/Br)nc(NCc2cnc(-c3ccccc3)s2)n1 | BRD4 | 1 |
169,184,279 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCCS(C)=O)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
163,509,655 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC(CC)(CC)OC)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)n[nH]1 | HSA | 1 |
131,611,301 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3cc4cccnc4c4ncccc34)n2)C1 | sEH | 1 |
18,781,864 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(Cl)c(N)c1.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(OC)ccc3Cl)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)o1 | HSA | 1 |
117,649,933 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3nncs3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)s1 | HSA | 1 |
81,830,795 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CCON(CC)C(=O)CNc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
200,841,510 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1cc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)nn1C | BRD4 | 1 |
18,384,651 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
17,609,211 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | COC(=O)c1cc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
53,319,631 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCc1ccsc1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2ccsc2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
108,348,347 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)sc2c1 | sEH | 1 |
260,142,381 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c1 | BRD4 | 1 |
181,384,581 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccc(NC(=O)c2ccco2)cc1 | Cn1cc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
159,371,170 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)c1 | HSA | 1 |
72,213,009 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | Nc1nc2ccc(Cl)cc2o1 | CS(=O)(=O)NC(=O)CCNc1nc(Nc2nc3ccc(Cl)cc3o2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
185,146,672 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(Br)no3)nc(Nc3cncc(F)c3)n2)cc1Cl | HSA | 1 |
90,342,106 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | Nc1nnn[nH]1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(Nc2nnn[nH]2)nc(Nc2ccncc2[N+](=O)[O-])n1 | HSA | 1 |
269,119,536 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | NCc1nc2ccccc2s1 | CC(=O)SCCNc1nc(NCc2nc3ccccc3s2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 1 |
83,832,881 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cl.NCCC1CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CC3)nc(Nc3nc(C4CC4)cs3)n2)CC1 | sEH | 1 |
219,890,346 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)n[nH]1 | BRD4 | 1 |
177,260,368 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCC=Cc2cccnc2)nc(NCCC2CSC2)n1 | HSA | 1 |
82,354,220 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
236,666,976 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1cc(N)ccn1 | Cc1ccsc1CN | COc1cc(Nc2nc(NCc3sccc3C)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)ccn1 | BRD4 | 1 |
82,444,583 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3ncnc(=O)[nH]3)n2)CC1 | sEH | 1 |
185,045,032 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1)c1nccs1 | HSA | 1 |
118,923,099 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cl.NCCC(=O)NCc1ccccc1 | COC(=O)c1cc(Nc2nc(NCCC(=O)NCc3ccccc3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
264,077,771 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cnc(O)c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)c1 | sEH | 1 |
187,937,835 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | CC(CN)S(C)=O | CC(CNc1nc(NCC(F)(F)C(N)=O)nc(Nc2ccc(C(=O)N[Dy])cc2)n1)S(C)=O | BRD4 | 1 |
58,843,250 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | CSSCCN.Cl | C=C1CCC(CNc2nc(NCCSSC)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)CC1 | sEH | 1 |
274,164,444 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.Cn1nnc(CN)c1C(F)F | Cn1nnc(CNc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c1C(F)F | BRD4 | 1 |
72,749,733 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
201,272,704 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3ccc4[nH]ccc4c3)n2)c1F | HSA | 1 |
82,567,916 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nc(Cl)n3)n2)c(C)s1 | sEH | 1 |
187,584,400 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)c1 | HSA | 1 |
74,979,627 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | BRD4 | 1 |
81,795,257 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
18,999,633 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCc1nc2c(s1)COCC2 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(OC(C)(C)C)C(Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
13,476,780 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cccc(OCCCN)c1C.Cl | Cl.Cl.NCCc1nccn1C(F)F | Cc1cccc(OCCCNc2nc(NCCc3nccn3C(F)F)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
275,421,894 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(C[C@H](Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
124,153,220 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | sEH | 1 |
173,074,138 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(OC(F)F)cc2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
46,530,154 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Nc1nc(Br)cn2ccnc12 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCCCCN2CCCC2)nc(Nc2nc(Br)cn3ccnc23)n1 | HSA | 1 |
83,053,289 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CSSCCN.Cl | COc1ccc(CNc2nc(NCCSSC)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(C)c1OC | sEH | 1 |
66,801,091 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(C#N)cnc1N | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ncc(C#N)cc2C)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 1 |
291,953,881 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@H]1COCCN1c1nc(NCc2cncc(F)c2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 1 |
82,299,164 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCCCCF)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C(C)(C)O1 | sEH | 1 |
137,362,711 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CCC(CNc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1)Oc1ccccc1C | HSA | 1 |
217,917,279 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(=O)Nc1cccc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)n1 | BRD4 | 1 |
260,167,812 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)CC(=O)N2C)cnn1C | BRD4 | 1 |
285,141,153 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NC[C@@H]2CCC(=O)N2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)OC | BRD4 | 1 |
81,881,762 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Nc1nc(Cl)ccc1Cl | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(Cl)ccc2Cl)n1 | sEH | 1 |
82,025,912 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CS(=O)CCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1 | sEH | 1 |
83,057,144 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Nc1cnc(Cl)nc1 | COc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)nc3)n2)cc1C#N | sEH | 1 |
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