Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3163   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 26B1 (Homo sapiens (Human))	BDBM50253810 (CHEMBL459505 | N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1...) Show SMILES CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)	Reactome pathway UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26B1 (Homo sapiens (Human))	BDBM393281 (US9963439, R116010) Show SMILES CC(C(c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)	Reactome pathway UniProtKB/SwissProt GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM393281 (US9963439, R116010) Show SMILES CC(C(c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C Show InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM50253810 (CHEMBL459505 | N-(4-(2-ethyl-1-(1H-1,2,4-triazol-1...) Show SMILES CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26B1 (Homo sapiens (Human))	BDBM50157605 (LIAROZOLE | Liarozole | Liazal | R-75251 | US99634...) Show SMILES Clc1cccc(c1)C(c1ccc2[nH]cnc2c1)n1ccnc1 Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)	Reactome pathway UniProtKB/SwissProt GoogleScholar	Purchase PC cid PC sid UniChem Similars	US Patent	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26B1 (Homo sapiens (Human))	BDBM151585 (US8987315, Ketoconazole | US9180183, Ketoconazole ...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3	Reactome pathway UniProtKB/SwissProt GoogleScholar	Purchase DrugBank PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM151585 (US8987315, Ketoconazole | US9180183, Ketoconazole ...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase DrugBank PC cid PC sid PDB UniChem Similars	DrugBank US Patent	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM50157605 (LIAROZOLE | Liarozole | Liazal | R-75251 | US99634...) Show SMILES Clc1cccc(c1)C(c1ccc2[nH]cnc2c1)n1ccnc1 Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM50157731 (CHEMBL3785511 | US9963439, Compound C) Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(O)COc1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H28O4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24)14-27-17-8-5-15(6-9-17)21(25)26/h5-10,13,20,24H,11-12,14H2,1-4H3,(H,25,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	3.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM393287 (US9963439, Compound D) Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(\COc1ccc(cc1)C(O)=O)=N/O Show InChI InChI=1S/C23H27NO4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24-27)14-28-17-8-5-15(6-9-17)21(25)26/h5-10,13,27H,11-12,14H2,1-4H3,(H,25,26)/b24-20-	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM50157724 (CHEMBL3787564 | US9963439, Compound B) Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)COc1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H26O4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24)14-27-17-8-5-15(6-9-17)21(25)26/h5-10,13H,11-12,14H2,1-4H3,(H,25,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM50032219 ((E)-4-(2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydrona...) Show SMILES C\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C Show InChI InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM50052414 (4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthale...) Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM393290 (DDBEP | US9963439, Tazarotenic acid) Show SMILES CC1(C)CCSc2ccc(cc12)C#Cc1ccc(cn1)C(O)=O Show InChI InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	7.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM393295 (US9963439, Compound F) Show SMILES COC(=O)c1ccc(OC\C(=N/O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1 Show InChI InChI=1S/C24H29NO4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25-27)15-29-18-9-6-16(7-10-18)22(26)28-5/h6-11,14,27H,12-13,15H2,1-5H3/b25-21+	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	9.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM50265920 (4-((5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...) Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C#Cc1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H24O2/c1-22(2)13-14-23(3,4)20-15-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)21(24)25/h7-12,15H,13-14H2,1-4H3,(H,24,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL PC cid PC sid UniChem Patents	US Patent	n/a	n/a	1.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM50061625 (4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...) Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12 Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	1.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM393289 (US9963439, BMS961) Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(O)C(=O)Nc1ccc(cc1F)C(O)=O Show InChI InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM36810 (BMS753 | US9963439, BMS753) Show SMILES CC1(C)C(=O)C(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O Show InChI InChI=1S/C21H21NO4/c1-20(2)15-10-7-13(11-16(15)21(3,4)19(20)26)17(23)22-14-8-5-12(6-9-14)18(24)25/h5-11H,1-4H3,(H,22,23)(H,24,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	4.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair
Cytochrome P450 26A1 (Homo sapiens (Human))	BDBM393294 (US9963439, Compound E) Show SMILES COC(=O)c1ccc(OC\C(=N\O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1 Show InChI InChI=1S/C24H29NO4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25-27)15-29-18-9-6-16(7-10-18)22(26)28-5/h6-11,14,27H,12-13,15H2,1-5H3/b25-21-	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	4.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Through its Center for Commercialization US Patent					Assay Description Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percen...				US Patent US9963439 (2018) BindingDB Entry DOI: 10.7270/Q2FN18J2
					More data for this Ligand-Target Pair