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 |
|---|---|---|---|---|---|---|
169,521,844 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 1 |
52,902,965 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4CCCS4(=O)=O)nc(Nc4c(C)cc(Cl)cc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
83,554,577 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCCC(=O)NC2CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
72,518,943 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCNC(=O)c3ccccc3F)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
152,335,405 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(C)(CN)C1CC1 | COC(C)(CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1)C1CC1 | HSA | 1 |
221,222,354 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | N#Cc1cc(N)ccc1F | CC(CNc1nc(Nc2ccc(F)c(C#N)c2)nc(Nc2cnccc2C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
169,770,979 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cccc(OCc3ccccc3)c2)n1 | HSA | 1 |
83,420,288 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=c1[nH]ccn2c(CCNc3nc(NCCc4c[nH]c5cc(Cl)ccc45)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)nnc12 | sEH | 1 |
82,069,652 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCN(CC(F)F)CC3)n2)ccc1Cl | sEH | 1 |
82,364,948 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnoc3C3CC3)nc(NCC(O)c3ccncc3)n2)CC1 | sEH | 1 |
258,224,598 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(=O)SCCN.Cl | NCc1cnc(-c2ccccc2)o1 | CC(=O)SCCNc1nc(NCc2cnc(-c3ccccc3)o2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
37,406,919 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)ccc1O | Cn1c(=O)cc(N)[nH]c1=O | COc1ccc([C@H](Nc2nc(Nc3ccc(O)c(C)c3)nc(Nc3cc(=O)n(C)c(=O)[nH]3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
88,506,471 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1cc(Br)no1 | COc1ccc(Nc2nc(NCc3cc(Br)no3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
83,702,207 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(Cl)c2F)n1)N1CCN(c2ccccn2)CC1 | sEH | 1 |
81,715,409 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | COc1cc(CN)sn1.Cl.Cl | C=C(C)COCCNc1nc(NCc2cc(OC)ns2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,371,139 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(NCC3CCOCC34CCCC4)n2)CC1 | sEH | 1 |
192,044,552 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cncc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c1 | sEH | 1 |
227,679,147 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3ncccc3C=O)n2)n1 | BRD4 | 1 |
92,274,935 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC1CCC(F)(F)CC1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCCC2CSC2)nc(NCC2CCC(F)(F)CC2)n1 | sEH | 1 |
82,944,386 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC3CCC4(CC4)CN3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
116,187,845 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | N#Cc1cccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)n1 | sEH | 1 |
47,857,921 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccncc2Cl)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
9,713,371 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ocnc12 | Nc1ccc2cnccc2c1 | C=CC[C@@H](Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cccc3ocnc23)n1)C(=O)N[Dy] | HSA | 1 |
153,548,617 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cncnc2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | HSA | 1 |
82,417,898 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)c(C(F)(F)F)c3)n2)n[nH]1 | sEH | 1 |
21,213,586 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc2cnccc2s1 | COC(=O)c1nc(N)sc1Br | CCCCC(Nc1nc(NCc2nc3cnccc3s2)nc(Nc2nc(C(=O)OC)c(Br)s2)n1)C(=O)N[Dy] | HSA | 1 |
47,343,719 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc(F)nc2nc[nH]c12 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc(F)nc3nc[nH]c23)n1 | sEH | 1 |
66,577,275 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOCCCN | CCOC(=O)c1nonc1N | CCOCCCNc1nc(Nc2nonc2C(=O)OCC)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
19,029,416 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1ncnc(=O)[nH]1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cncc(F)c2)nc(Nc2ncnc(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 1 |
127,140,071 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc2ncccc2c1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCCC2CSC2)nc(Nc2ccc3ncccc3c2)n1 | sEH | 1 |
74,321,733 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1c(F)cccc1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
270,591,104 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCCOc3cccc(C)c3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | sEH | 1 |
191,669,969 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2F)nc(Nc2ccncc2Cl)n1 | sEH | 1 |
208,205,902 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1ccsc1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccsc2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | HSA | 1 |
14,683,459 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)n1 | HSA | 1 |
13,852,386 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC[C@@H](O)C1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCCN3CC[C@@H](O)C3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
190,580,347 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccncc2Cl)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 1 |
206,834,320 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4nnc5ncccn45)nc(Nc4ccc(N5CCC=C(N6CCOCC6)C5=O)cc4)n3)ccc2c1 | HSA | 1 |
51,472,068 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(N)cc1OC | Cl.NCC1CCCC1 | COc1ccc(Nc2nc(NCC3CCCC3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
44,169,671 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCCF | Cl.Cl.NCc1cncc(F)c1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCCCF)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
88,269,848 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)CC1 | sEH | 1 |
83,189,915 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1ccc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1Br | sEH | 1 |
272,223,069 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
165,160,608 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | NCc1ccc(CN2CCCC2=O)cc1 | NC(=O)c1cc(CNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)ccn1 | BRD4 | 1 |
192,246,695 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCC1CCCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NCC3CCCC3)n2)c(O)c1 | sEH | 1 |
167,563,443 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(Nc2cc(C(=O)N[Dy])ccc2Cl)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N1CCCC1 | BRD4 | 1 |
82,396,256 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1cccnc1F | Cn1ccc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cccnc4F)n3)ccc21 | sEH | 1 |
83,565,170 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | NCC1CCC2CC2C1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3SCCS3)nc(NCC3CCC4CC4C3)n2)CC1 | sEH | 1 |
260,056,466 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCCC1CSC1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c1 | sEH | 1 |
262,888,522 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1nccn1-c1ncccc1CN | Cc1c(Br)cncc1CNc1nc(NCc2cccnc2-n2ccnc2C)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | HSA | 1 |
172,977,809 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])nc(Nc2c3ccccc3nc3ccccc23)n1 | sEH | 1 |
286,403,475 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)sc1Br | BRD4 | 1 |
51,970,964 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC1CSC1 | NCCS(=O)Cc1ccccc1 | Cc1cc(C)c(Nc2nc(NCCC3CSC3)nc(NCCS(=O)Cc3ccccc3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
18,388,422 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | Nc1ccc2cc(Br)ccc2c1 | CC(C)CC(Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc3cc(Br)ccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
191,536,695 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CS(=O)CCCCN | CS(=O)CCCCNc1nc(Nc2ccc(C(=O)N[Dy])cc2F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,392,950 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Cl.NCCn1cnc2sccc2c1=O | Cn1cc(C2(CNc3nc(NCCn4cnc5sccc5c4=O)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)CCCO2)cn1 | sEH | 1 |
118,590,178 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | HSA | 1 |
82,462,637 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | COCOCCCN | COCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCCC(F)(F)C2)n1 | sEH | 1 |
71,364,604 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCC(F)(F)C(N)=O | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCC(F)(F)C(N)=O)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
124,251,524 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CC(CNc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
154,047,706 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Nc1ccc2cc(Br)ccc2c1 | Cc1nc(Nc2nc(Nc3ccc4cc(Br)ccc4c3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)ccc1Cl | HSA | 1 |
192,246,154 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c1 | HSA | 1 |
209,295,785 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1sncc1Br | CCOC(=O)c1ncccc1Nc1nc(NCc2sncc2Br)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | sEH | 1 |
19,340,508 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1N1CCOCC1 | Cn1ccc(S(=O)(=O)NCCN)c1 | CC(OC(C)(C)C)C(Nc1nc(NCCNS(=O)(=O)c2ccn(C)c2)nc(NCc2ccccc2N2CCOCC2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,564,690 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3SCCS3)nc(NCc3ccncc3C(F)(F)F)n2)CC1 | sEH | 1 |
188,269,363 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cc4cccnc4c4ncccc34)n2)c(OC2CCOC2)c1 | HSA | 1 |
82,752,053 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | NCc1c(Br)cncc1Br | O=C(N[Dy])C1CCC(CNc2nc(NCc3c(Br)cncc3Br)nc(Nc3nc(Cl)ncc3Cl)n2)CC1 | sEH | 1 |
264,759,372 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)o1 | BRD4 | 1 |
18,767,264 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(F)ccc1N | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(F)cc2OC)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | sEH | 1 |
72,672,950 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCC2CSC2)nc(Nc2nc3cccc(Br)n3n2)n1 | sEH | 1 |
270,954,023 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ncco1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCCC2CSC2)nc(Nc2ncco2)n1)N[Dy] | sEH | 1 |
104,327,032 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCc2ccnc(-n3cncn3)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
52,144,504 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
82,714,040 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccnc(Cl)c3)n2)c(Cl)n1 | sEH | 1 |
83,014,271 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Nc1ccncn1 | COC1(OC)CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccncn3)n2)C1 | sEH | 1 |
65,271,988 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2cnccc12 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cccc4cnccc34)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
168,598,542 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)c1 | BRD4 | 1 |
16,461,975 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCON(C)C(=O)CN.Cl | Cc1cc(N)ccc1F | CCON(C)C(=O)CNc1nc(Nc2ccc(F)c(C)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,575,851 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CC1 | sEH | 1 |
169,267,612 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)n1 | HSA | 1 |
83,764,091 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3ccc4cnccc4c3)n2)CC1 | sEH | 1 |
257,135,949 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(=O)SCCN.Cl | Nc1ncc(Cl)cc1Cl | CC(=O)SCCNc1nc(Nc2ncc(Cl)cc2Cl)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
82,030,946 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Nc1ncnc(=O)[nH]1 | CSSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncnc(=O)[nH]2)n1 | sEH | 1 |
269,291,305 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cc1cccc(CCCN)n1 | COC(=O)c1cncc(Nc2nc(NCCCc3cccc(C)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c1 | HSA | 1 |
202,062,895 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c(C#N)c1C | HSA | 1 |
275,074,494 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)ccc1=O | BRD4 | 1 |
106,626,493 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Nc1ncnc(Cl)c1Cl | O=C1Cc2cc(Nc3nc(Nc4ncnc(Cl)c4Cl)nc(N[C@@H](Cc4cccs4)C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
1,912,308 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1N1CCOCC1 | Nc1ccc(F)c(C(F)(F)F)c1 | C#CC[C@@H](Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
123,146,045 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | N#Cc1cc(F)ccc1N | CC(C)(CCC#N)CNc1nc(Nc2ccc(F)cc2C#N)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
81,802,943 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1cncc(F)c1 | CCC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cncc(F)c2)n1)Oc1ccccc1C | sEH | 1 |
4,122,471 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCCc1ncc(Br)s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCc2ncc(Br)s2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
41,213,032 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nncs1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nncs2)n1 | HSA | 1 |
269,950,020 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 1 |
183,990,498 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1ncnc(=O)[nH]1 | O=C1NCc2cc(Nc3nc(Nc4ccc(C(=O)N[Dy])c(C(F)(F)F)c4)nc(Nc4ncnc(=O)[nH]4)n3)ccc21 | BRD4 | 1 |
211,878,633 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCc2ncc[nH]2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | BRD4 | 1 |
128,949,807 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3nc(C)ccc3O)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)cc1OC | BRD4 | 1 |
122,855,163 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | BRD4 | 1 |
104,397,877 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
83,280,608 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=c1[nH]ccn2c(CCNc3nc(NCCn4cnc5ccsc5c4=O)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)nnc12 | sEH | 1 |
17,059,983 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cncnc1N | NCCC(=O)NCc1ccncc1 | CC(C)(C)OCC(Nc1nc(NCCC(=O)NCc2ccncc2)nc(Nc2ncncc2C#N)n1)C(=O)N[Dy] | BRD4 | 1 |
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