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 |
|---|---|---|---|---|---|---|
82,922,060 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | Cl.Cl.NCc1ccc2scnc2c1 | CCOc1cc2c(cc1CNc1nc(NCc3ccc4scnc4c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n1)OC(C)C2 | sEH | 1 |
81,829,943 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Nc1cncc(Cl)n1 | CCON(C)C(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cncc(Cl)n2)n1 | sEH | 1 |
57,614,070 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2c(c1)COC2=O | Cl.NCC1Cc2ccccc2NC1=O | Cc1ccc(C[C@H](Nc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3ccc4c(c3)COC4=O)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
47,724,722 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cc(C(=O)N[Dy])c(Br)cc4C)nc(Nc4cc5cccnc5c5ncccc45)n3)sc2c1 | sEH | 1 |
82,488,575 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | COC1(CN)CCC1 | COC1(CNc2nc(NCCNC(=O)c3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCC1 | sEH | 1 |
17,601,477 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(Cl)ccc1N | NCc1cc2c(s1)CCSC2 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
91,663,663 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | NCc1ccc(CN2CCCC2=O)cc1 | CN1CCN(CCNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)CC1 | HSA | 1 |
82,169,930 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(N4CCOCC4)CCOCC3)n2)c(C)o1 | sEH | 1 |
65,313,429 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1c(F)cccc1F | N#Cc1ccc(C[C@@H](Nc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(Nc3c(F)cccc3F)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
19,372,828 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | NCC1CCN(c2ccncc2)CC1 | CC(OC(C)(C)C)C(Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | HSA | 1 |
74,352,057 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc(OC)c(OC)c4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)sc2c1 | BRD4 | 1 |
83,547,908 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC3CCC(F)(F)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nn1 | sEH | 1 |
284,661,729 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | NCCS(=O)Cc1ccccc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCCS(=O)Cc4ccccc4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)n2)cc1 | BRD4 | 1 |
83,496,887 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3C#N)n2)n1 | sEH | 1 |
82,265,522 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CC(=O)N(Cc3ccccc3)C2)n1 | sEH | 1 |
189,840,249 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Nc1ccc2c(c1)CNC2=O | COc1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)cc1[N+](=O)[O-] | BRD4 | 1 |
42,225,393 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
278,841,223 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(CC(=O)N[Dy])cc4)nc(Nc4nc(-c5ccc(Cl)c(Cl)c5)cs4)n3)ccc2[nH]1 | HSA | 1 |
82,260,644 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(F)CCOC2)n1)NCc1ccccc1 | sEH | 1 |
264,962,989 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | COCOCCCNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 1 |
19,064,367 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(=O)NCc1ccncc1 | Cn1ccc(S(=O)(=O)NCCN)c1 | CC(OC(C)(C)C)C(Nc1nc(NCCNS(=O)(=O)c2ccn(C)c2)nc(NCC(=O)NCc2ccncc2)n1)C(=O)N[Dy] | BRD4 | 1 |
192,221,608 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)nc2c1CCCC2 | HSA | 1 |
8,501,835 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC1(C)NC(=O)N(CCCN)C1=O.Cl | C=CCC[C@@H](Nc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
19,507,359 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2[nH]ccc12 | Nc1nc(F)nc2nc[nH]c12 | CC(OC(C)(C)C)C(Nc1nc(Nc2cccc3[nH]ccc23)nc(Nc2nc(F)nc3nc[nH]c23)n1)C(=O)N[Dy] | BRD4 | 1 |
100,523,158 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | N#Cc1c[nH]nc1N | COc1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
152,427,109 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ccc(F)c(Cl)c1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
83,245,055 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCc2c(C)sc(C)c2Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,054,565 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1cc(C)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
258,699,119 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c1C | sEH | 1 |
222,067,711 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cnccc3C(=O)N[Dy])n2)C1 | HSA | 1 |
245,859,875 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCc1noc2ccc(F)cc12 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2noc3ccc(F)cc23)nc(NCC2(CO)CC3C=CC2C3)n1)N[Dy] | sEH | 1 |
244,391,699 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4C)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 | sEH | 1 |
253,714,859 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc3c(c2)CNCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1)Oc1ccccc1C | sEH | 1 |
83,075,045 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cl.NCCn1cnc2sccc2c1=O | COc1cccc(F)c1CNc1nc(NCCn2cnc3sccc3c2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,197,128 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCc2cc(=O)nc[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
235,194,801 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc2c(c1)CNC2=O | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 1 |
187,446,956 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cc1Cl | sEH | 1 |
134,910,178 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3ccc(F)cc3CO)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)sc1Br | HSA | 1 |
108,905,014 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ncc(Cl)cc3Cl)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)[nH]1 | HSA | 1 |
81,842,219 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1ccc(F)nc1 | CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)nc2)n1 | sEH | 1 |
284,405,232 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | CS(=O)(=O)c1cccc(N)c1 | CC(CNc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)OC(C)(C)C | BRD4 | 1 |
113,063,139 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1cc(Br)ccn1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cc(Br)ccn2)n1)C1CCCC1 | BRD4 | 1 |
50,479,950 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccc(O)c(C)c4)nc(Nc4ccc(C(=O)N[Dy])cc4C)n3)sc2c1 | BRD4 | 1 |
82,042,946 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(F)c3C)n2)cc1 | sEH | 1 |
128,455,313 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cccc3cnccc23)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 1 |
82,184,069 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CCS(=O)CC3)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)CC1 | sEH | 1 |
97,779,519 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | BRD4 | 1 |
167,681,294 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3cccc4cnccc34)n2)c1 | sEH | 1 |
82,382,492 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCc3noc(C4CCOCC4)n3)n2)CC1 | sEH | 1 |
82,384,760 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(O)ccn3)n2)sc1Br | sEH | 1 |
74,335,017 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | NCc1cnc(-c2ccccc2)s1 | COc1cc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc(OC)c1 | BRD4 | 1 |
82,762,385 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3ncc(Cl)cc3F)n2)CC1 | sEH | 1 |
17,737,509 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)NC1CCCC1CN.Cl | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
195,484,474 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCC3CCN(CC(F)F)CC3)n2)cn1 | HSA | 1 |
82,053,020 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)cc(OC)c1 | sEH | 1 |
82,393,526 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Nc1nc[nH]n1 | Cn1cc(C2(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc[nH]n4)n3)CCCO2)cn1 | sEH | 1 |
46,253,593 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1nccc1N | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccnn2C)n1 | HSA | 1 |
47,843,752 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cc1ccncc1N | Cc1ccncc1Nc1nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)nc(Nc2cccc3ocnc23)n1 | HSA | 1 |
47,804,505 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | N#Cc1ccc2nc(N)sc2c1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nc3ccc(C#N)cc3s2)n1 | BRD4 | 1 |
83,172,560 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C)c(Cl)nn3)n2)nc1C | sEH | 1 |
258,372,531 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CNC(=O)c1ccc(N)cc1F | Nc1nnn[nH]1 | CNC(=O)c1ccc(Nc2nc(Nc3nnn[nH]3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1F | BRD4 | 1 |
74,143,440 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | N#Cc1nc[nH]c1N | CC(CNc1nc(Nc2[nH]cnc2C#N)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
225,193,947 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCCC(O)C2CCCC2)nc(NCCS(=O)Cc2ccccc2)n1 | BRD4 | 1 |
17,795,145 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(O)c(C)c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
15,186,721 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Nc1cncc(F)c1 | NCC1CCCn2ccnc21 | CC(C)(C)OC(=O)N1CCN(c2nc(NCC3CCCn4ccnc43)nc(Nc3cncc(F)c3)n2)C1C(=O)N[Dy] | HSA | 1 |
252,724,007 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc(F)cc4[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(F)c4)n3)ccc2[nH]1 | sEH | 1 |
265,354,040 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCCNC(=O)c3ccno3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)CC1 | sEH | 1 |
192,780,871 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | NCCC1CSC1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CSC3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c(O)c1 | HSA | 1 |
13,838,666 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1ccc(F)cc1F | CC(C)(C)OC(=O)CCC(Nc1nc(NCCC2CSC2)nc(Nc2ccc(F)cc2F)n1)C(=O)N[Dy] | sEH | 1 |
82,607,483 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(Cl)nc3)nc(Nc3ccccc3-c3nnn[nH]3)n2)CC1 | sEH | 1 |
188,205,150 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)o1 | BRD4 | 1 |
82,275,509 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)CC1 | sEH | 1 |
19,959,934 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCC(C)C(Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(NCc2ccc3[nH]c(C)cc3c2)n1)C(=O)N[Dy] | HSA | 1 |
199,102,712 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccccc4CN4CCCC4=O)nc(Nc4ccc(Cl)cc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
17,426,440 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nncs1 | NCc1cnns1 | CC(C)(C)OCC(Nc1nc(NCc2cnns2)nc(Nc2nncs2)n1)C(=O)N[Dy] | HSA | 1 |
195,320,695 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | N#Cc1nc[nH]c1N | COc1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2[nH]cnc2C#N)n1 | HSA | 1 |
47,105,787 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1nnn[nH]1 | COc1ccc(CNc2nc(Nc3nnn[nH]3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)c(C)c1OC | BRD4 | 1 |
17,944,917 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4nc5c(F)c(F)ccc5[nH]4)nc(NC(CC(C)C)C(=O)N[Dy])n3)sc2c1 | BRD4 | 1 |
213,707,913 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CC(CN)OC(C)(C)C.Cl | CNC(=O)c1ccc(Nc2nc(NCC(C)OC(C)(C)C)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
195,526,525 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCC3(C4CC4)CCCO3)n2)cn1 | HSA | 1 |
41,929,716 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cn1cc(N)ccc1=O | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | BRD4 | 1 |
166,658,064 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1ccc2c(c1)CNC2=O | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ncc(F)cn3)n2)c1 | BRD4 | 1 |
250,703,215 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cc(OCC)ccn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 1 |
55,005,495 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | BRD4 | 1 |
284,655,162 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cc1ccc(CN)c(Cl)n1 | COc1ncccc1Nc1nc(NCc2ccc(C)nc2Cl)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
82,938,830 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | NCCS(=O)Cc1ccccc1 | CN(CC(F)(F)F)C(=O)CNc1nc(NCCS(=O)Cc2ccccc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
9,237,673 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1cncc(F)c1 | C=CC[C@@H](Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
86,890,671 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Cl.NCC1Cc2ccccc2NC1=O | O=C1Nc2ccccc2CC1CNc1nc(NCc2cccs2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
290,826,685 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
102,756,580 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1nc2ccc(Cl)cc2o1 | Cc1cc(C)nc(Nc2nc(Nc3nc4ccc(Cl)cc4o3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)n1 | HSA | 1 |
249,162,257 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCc1cncc(F)c1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCCC2CSC2)nc(NCc2cncc(F)c2)n1)N[Dy] | sEH | 1 |
89,380,035 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | CC(CCNc1nc(NCC(O)c2ccc(Cl)s2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
192,406,339 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)c(O)c1 | HSA | 1 |
131,772,691 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(Nc3nc4cccc(Br)n4n3)nc(Nc3nc(C4CC4)cs3)n2)C1 | HSA | 1 |
227,084,796 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | NCc1cc(C(F)F)on1 | O=C1CN(CCCNc2nc(NCc3cc(C(F)F)on3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)CCN1 | BRD4 | 1 |
83,697,188 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C1CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)CN1Cc1ccccc1 | sEH | 1 |
208,984,115 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)o1 | sEH | 1 |
255,607,309 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 1 |
284,529,687 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | NCC1(CO)CC=CC1 | COC(=O)c1cc(Nc2nc(NCC3(CO)CC=CC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1C | BRD4 | 1 |
164,907,613 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(S(C)(=O)=O)ccc2C)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | HSA | 1 |
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