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 |
|---|---|---|---|---|---|---|
187,776,585 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc(Cl)c(C)cc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,482,215 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(NCCN2CC3CCC2C3)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
47,210,862 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(O)c(C)c2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | BRD4 | 1 |
82,208,081 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCc1cccnc1OC(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc[n+]([O-])c3)nc(NCc3cccnc3OC(F)F)n2)CC1 | sEH | 1 |
243,302,742 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Nc1nc(=O)[nH]cc1Br | Cc1cc(F)ccc1Nc1nc(Nc2nc(=O)[nH]cc2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 1 |
159,174,607 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1ccc(C)c(CN)n1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nc(C)ccc2C)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | HSA | 1 |
82,580,282 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | NCc1ccsc1Br | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccsc3Br)nc(Nc3cc(F)ccn3)n2)CC1 | sEH | 1 |
74,333,733 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | NCCS(=O)Cc1ccccc1 | COc1cc(F)ccc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,420,685 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.Cl.NCCCN1CCNC(=O)C1 | N#Cc1ccccc1Nc1nc(NCCCN2CCNC(=O)C2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
102,577,176 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1nc(Cl)c(C=O)c(Cl)n1 | CNC(=O)c1ccc(Nc2nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
179,311,305 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | BRD4 | 1 |
253,253,749 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nccc(-c2cccnc2)n1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nccc(-c3cccnc3)n2)n1)N[Dy] | HSA | 1 |
83,656,928 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Cl)ncn3)n2)cc1Cl | sEH | 1 |
177,580,712 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(Nc2nncs2)nc(Nc2nc3c(s2)COCC3)n1 | sEH | 1 |
73,874,581 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1nnn[nH]1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2nnn[nH]2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
18,012,936 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1OCCc2ccsc21 | Nc1ccc2ncccc2c1 | CC(C)CC(Nc1nc(NCC2OCCc3ccsc32)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,841,625 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.NCc1noc(C2CCOCC2)n1 | CCSCCNc1nc(NCc2noc(C3CCOCC3)n2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,757,639 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)c(Cl)n3)n2)c(F)c1 | sEH | 1 |
238,444,630 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(CC(=O)N[Dy])CCCCC4)nc(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)n3)ccc2[nH]1 | HSA | 1 |
121,152,567 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cc1ncccc1N | COCc1ccccc1CNc1nc(Nc2cccnc2C)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,504,616 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1ccc2cnccc2c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3ccc4cnccc4c3)n2)CC1 | sEH | 1 |
18,638,516 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOCCCN | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCOCCCNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | sEH | 1 |
83,230,724 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1nc(Nc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
234,959,876 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NC1=NC(=O)CS1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC4=NC(=O)CS4)nc(N4CC(C(=O)N[Dy])C4)n3)ccc2[nH]1 | sEH | 1 |
265,591,486 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC(O)c2ccncc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)N[Dy] | HSA | 1 |
82,383,620 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCc3noc4ccc(F)cc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sn1 | sEH | 1 |
18,349,101 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)nc1 | NCc1ccon1 | CC(C)CC(Nc1nc(NCc2ccon2)nc(Nc2ccc(F)nc2)n1)C(=O)N[Dy] | BRD4 | 1 |
18,542,250 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | Nc1nccc(=O)[nH]1 | CC(=O)SCCNc1nc(Nc2nccc(=O)[nH]2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
83,751,134 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCc1ccccc1CN1CCCC1=O | O=C1CCCc2cc(Nc3nc(NCc4ccccc4CN4CCCC4=O)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc21 | sEH | 1 |
28,825,263 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
17,794,275 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1F | Cl.Cl.NCC(O)c1ccncc1 | Cc1cc(Nc2nc(NCC(O)c3ccncc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
83,016,050 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | COc1cc(F)ccc1N | COCC1(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3OC)n2)CCCCC1 | sEH | 1 |
83,028,818 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cc1cc(N)cnc1Br | COc1c(F)ccc(F)c1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cnc(Br)c(C)c2)n1 | sEH | 1 |
95,373,867 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCCCCN4C(=O)c5ccccc5C4=O)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
81,870,728 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1cnc(Cl)cc1Cl | CN1CCO[C@@H](CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cc3Cl)n2)[C@@H]1c1cnn(C)c1 | sEH | 1 |
83,298,584 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n(C(C)C)n1 | sEH | 1 |
253,299,907 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC(=O)NCc2ccncc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1)c1ccsc1 | HSA | 1 |
229,647,978 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | NCc1nc2ccccc2s1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2cc(Cl)cnc2Cl)n1 | BRD4 | 1 |
257,645,229 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Cn1cc(N)ccc1=O | N#Cc1c[nH]nc1N | Cn1cc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccc1=O | BRD4 | 1 |
13,477,707 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cccc(OCCCN)c1C.Cl | Nc1nc2ccccc2s1 | Cc1cccc(OCCCNc2nc(Nc3nc4ccccc4s3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
82,759,340 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ncc(Cl)cc4Cl)n3)sc2C1 | sEH | 1 |
279,413,443 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccncn1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCc2cncc(F)c2)nc(Nc2ccncn2)n1 | HSA | 1 |
121,058,429 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CCSCCNc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 1 |
82,733,972 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)nc(Nc3ncc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
25,886,310 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | NCc1cccs1 | Nc1cc(Cl)c(O)c(Cl)c1 | CN(c1nc(NCc2cccs2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 1 |
17,316,618 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2nsnc2c1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(Nc4ccc5nsnc5c4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)sc2C1 | BRD4 | 1 |
273,023,071 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cncc(Cl)n1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cncc(Cl)n2)n1)N[Dy] | HSA | 1 |
18,606,504 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1CN(c2cc(CN)ccn2)CCO1 | CC(O)(CN)c1ccsc1 | CC1CN(c2cc(CNc3nc(NCC(C)(O)c4ccsc4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccn2)CCO1 | BRD4 | 1 |
218,061,639 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCCOCC(=O)NC)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
211,868,791 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c1 | HSA | 1 |
253,633,911 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
154,716,292 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | NCc1ccc(F)nc1 | C=CCOC(C)CNc1nc(NCc2ccc(F)nc2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | HSA | 1 |
260,169,189 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1n[nH]c2cc(F)ccc12 | O=C(C[C@@H](Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2n[nH]c3cc(F)ccc23)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | BRD4 | 1 |
208,600,663 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cccc(OCc3ccccc3)c2)n1 | HSA | 1 |
82,718,825 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccncc3[N+](=O)[O-])n2)cc1 | sEH | 1 |
81,746,171 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCc3ncoc3C(C)(C)C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sn1 | sEH | 1 |
111,468,601 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc(C)nc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)n1 | HSA | 1 |
56,440,749 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCCc1cc(=O)[nH][nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
262,643,041 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | NCc1ccc(CN2CCCC2=O)cc1 | CC1CCCC(CNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)O1 | HSA | 1 |
167,565,108 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(Br)ccn1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3cc(Br)ccn3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
82,760,282 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3ncc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
186,181,109 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(F)c3)nc(Nc3ccc4cnccc4c3)n2)sc1Br | sEH | 1 |
228,243,742 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(CNc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1)NCc1ccncc1 | HSA | 1 |
82,402,511 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCc3ccnn3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(C)c1Cl | sEH | 1 |
212,318,574 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc5c(c4)CNC5=O)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)nc12 | BRD4 | 1 |
285,328,185 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nsnc2c1 | NCCc1ncc(Br)s1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCCc2ncc(Br)s2)nc(Nc2ccc3nsnc3c2)n1 | BRD4 | 1 |
270,825,806 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1ccc2nccn2c1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3ccc4nccn4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)CC1 | sEH | 1 |
58,997,478 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | CNC(=O)COCCNc1nc(Nc2c(C)cccc2C(=O)N[Dy])nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | BRD4 | 1 |
246,289,293 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)cn2)CC1 | BRD4 | 1 |
73,873,470 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2cn3nc(Cl)ccc3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,277,096 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCC3(CCC3)C2O)n1 | sEH | 1 |
174,582,075 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
192,197,578 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Br.NCc1cccc(Br)n1 | Cc1nnc(Nc2nc(NCc3cccc(Br)n3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)s1 | HSA | 1 |
43,743,324 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cc1cc(CN)c(C)o1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4cc(C)oc4C)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc4ccccc4)n3)cc2)ccn1 | BRD4 | 1 |
106,317,314 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
284,580,981 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | NCc1ccon1 | COCc1ccccc1CNc1nc(NCc2ccon2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
83,561,285 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CC(C)(C#N)c1ccc(Nc2nc(NCCC3OCCc4ccccc43)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
83,413,607 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | C=CCOCCN | C=CCOCCNc1nc(NCCOCC(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,029,709 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | NCCc1ccncc1F | COc1c(F)ccc(F)c1CNc1nc(NCCc2ccncc2F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,887,188 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | COc1ccc(N)nc1 | CCC(CC)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(OC)cn2)n1)OC | sEH | 1 |
6,731,005 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | C=CCC(Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | HSA | 1 |
83,873,861 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | sEH | 1 |
273,181,805 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccc5c4OCO5)nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)ccc2[nH]1 | sEH | 1 |
64,067,259 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 1 |
62,791,684 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 1 |
16,698,816 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(F)ncc1CN | NCc1cccnc1OC(F)F | Cc1cc(F)ncc1CNc1nc(NCc2cccnc2OC(F)F)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
83,363,858 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | NCC1CCC2CC2C1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCCC3)nc(NCC3CCC4CC4C3)n2)CC1 | sEH | 1 |
51,389,073 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1ccc(N)cc1C | NCc1cnc(N2CCOCC2)c(F)c1 | COC(=O)c1ccc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
109,794,462 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccsc1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2ccsc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
187,648,545 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COc1cc(CN)c2ccccc2n1 | COc1cc(CNc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c2ccccc2n1 | BRD4 | 1 |
83,861,603 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nccc4cccnc34)n2)[nH]1 | sEH | 1 |
51,232,347 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(C#N)c1ccc(N)cc1 | NCc1cc2c(s1)CCSC2 | Cc1cc(C)c(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ccc(C(C)(C)C#N)cc3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
259,800,896 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(C[C@@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | sEH | 1 |
82,117,145 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccccc1-n1nc(C)c(CNc2nc(NCc3ccc(C)c(C)n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
263,324,552 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC1CSCCN1Cc1ccccc1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCCC2CSC2)nc(NCC2CSCCN2Cc2ccccc2)n1)N[Dy] | sEH | 1 |
217,980,532 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCCC(C)O4)nc(Nc4ccnc(C(=O)N[Dy])c4)n3)ccc2[nH]1 | HSA | 1 |
253,633,773 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccsc1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2ccsc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
82,832,003 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(CO)c1 | sEH | 1 |
31,011,797 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | sEH | 1 |
260,706,868 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CSc1ccc(CN)o1.Cl | Nc1nc(=O)[nH]cc1Br | CSc1ccc(CNc2nc(Nc3nc(=O)[nH]cc3Br)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)o1 | HSA | 1 |
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