Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50039694   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
2-Hydroxyacid oxidase 2 (Rattus norvegicus)	BDBM50382412 (CHEMBL2022570) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectro...				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
2-Hydroxyacid oxidase 2 (Rattus norvegicus)	BDBM50382413 (CHEMBL2022571) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1 Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectro...				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
2-Hydroxyacid oxidase 2 (Rattus norvegicus)	BDBM50382410 (CHEMBL2022568) Show SMILES Cc1[nH]nc(C(O)=O)c1CCc1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C19H18N2O2/c1-13-17(18(19(22)23)21-20-13)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11H,9,12H2,1H3,(H,20,21)(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	910	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectro...				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
2-Hydroxyacid oxidase 2 (Rattus norvegicus)	BDBM50382411 (CHEMBL2022569) Show SMILES Cc1[nH]nc(C(O)=O)c1CCc1ccccc1 Show InChI InChI=1S/C13H14N2O2/c1-9-11(12(13(16)17)15-14-9)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectro...				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50382412 (CHEMBL2022570) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP2C9				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50382412 (CHEMBL2022570) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50382413 (CHEMBL2022571) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1 Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50382413 (CHEMBL2022571) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1 Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP1A2				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50382413 (CHEMBL2022571) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1 Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP2C9				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50382412 (CHEMBL2022570) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP2D6				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50382413 (CHEMBL2022571) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1 Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP2D6				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50382412 (CHEMBL2022570) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP2C19				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50382413 (CHEMBL2022571) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1 Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP2C19				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50382412 (CHEMBL2022570) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP1A2				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair
2-Hydroxyacid oxidase 1 (Rattus norvegicus)	BDBM50382412 (CHEMBL2022570) Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.57E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat His6-tagged Hao1 expressed in Escherichia coli BL21/DE3 using glcolic acid as substrate measured every 10 secs by spectrophotometry				ACS Med Chem Lett 2: 919-923 (2011) Article DOI: 10.1021/ml2001938 BindingDB Entry DOI: 10.7270/Q2JM2BN6
					More data for this Ligand-Target Pair