Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for assayid = 8 entry = 50046942   

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
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50144776 (CHEMBL3763437) Show SMILES CC(C)c1c(O)c(O)c(C(O)=O)c2cc(c(C)cc12)-c1ccc(C)cc1 Show InChI InChI=1S/C22H22O4/c1-11(2)18-16-9-13(4)15(14-7-5-12(3)6-8-14)10-17(16)19(22(25)26)21(24)20(18)23/h5-11,23-24H,1-4H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50066974 (7-Benzyl-2,3-dihydroxy-6-methyl-4-propyl-naphthale...) Show SMILES CCCc1c(O)c(O)c(C(O)=O)c2cc(Cc3ccccc3)c(C)cc12 Show InChI InChI=1S/C22H22O4/c1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50066979 (2,3-Dihydroxy-6,7-dimethyl-4-propyl-naphthalene-1-...) Show SMILES CCCc1c(O)c(O)c(C(O)=O)c2cc(C)c(C)cc12 Show InChI InChI=1S/C16H18O4/c1-4-5-10-11-6-8(2)9(3)7-12(11)13(16(19)20)15(18)14(10)17/h6-7,17-18H,4-5H2,1-3H3,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50144793 (CHEMBL3765804) Show SMILES CC(C)c1c(O)c(O)c(C(O)=O)c2cc(c(C)cc12)-c1cccc(C)c1 Show InChI InChI=1S/C22H22O4/c1-11(2)18-16-9-13(4)15(14-7-5-6-12(3)8-14)10-17(16)19(22(25)26)21(24)20(18)23/h5-11,23-24H,1-4H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50066975 (7-Benzyl-2,3-dihydroxy-4-isopropyl-6-methyl-naphth...) Show SMILES CC(C)c1c(O)c(O)c(C(O)=O)c2cc(Cc3ccccc3)c(C)cc12 Show InChI InChI=1S/C22H22O4/c1-12(2)18-16-9-13(3)15(10-14-7-5-4-6-8-14)11-17(16)19(22(25)26)21(24)20(18)23/h4-9,11-12,23-24H,10H2,1-3H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50066976 (7-Benzyl-2,3-dihydroxy-4,6-dimethyl-naphthalene-1-...) Show SMILES Cc1cc2c(C)c(O)c(O)c(C(O)=O)c2cc1Cc1ccccc1 Show InChI InChI=1S/C20H18O4/c1-11-8-15-12(2)18(21)19(22)17(20(23)24)16(15)10-14(11)9-13-6-4-3-5-7-13/h3-8,10,21-22H,9H2,1-2H3,(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50144770 (CHEMBL3765137) Show SMILES CC(C)c1c(O)c(O)c(C(O)=O)c2cc(Cc3ccc(Cl)cc3)c(C)cc12 Show InChI InChI=1S/C22H21ClO4/c1-11(2)18-16-8-12(3)14(9-13-4-6-15(23)7-5-13)10-17(16)19(22(26)27)21(25)20(18)24/h4-8,10-11,24-25H,9H2,1-3H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50066977 (2,3-Dihydroxy-6-methyl-4-propyl-naphthalene-1-carb...) Show SMILES CCCc1c(O)c(O)c(C(O)=O)c2ccc(C)cc12 Show InChI InChI=1S/C15H16O4/c1-3-4-10-11-7-8(2)5-6-9(11)12(15(18)19)14(17)13(10)16/h5-7,16-17H,3-4H2,1-2H3,(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50066981 (2,3-Dihydroxy-4-isopropyl-6,7-dimethyl-naphthalene...) Show SMILES CC(C)c1c(O)c(O)c(C(O)=O)c2cc(C)c(C)cc12 Show InChI InChI=1S/C16H18O4/c1-7(2)12-10-5-8(3)9(4)6-11(10)13(16(19)20)15(18)14(12)17/h5-7,17-18H,1-4H3,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50144743 (CHEMBL3764196) Show SMILES CC(C)c1c(O)c(O)c(C(O)=O)c2cc(c(C)cc12)-c1ccccc1C Show InChI InChI=1S/C22H22O4/c1-11(2)18-16-9-13(4)15(14-8-6-5-7-12(14)3)10-17(16)19(22(25)26)21(24)20(18)23/h5-11,23-24H,1-4H3,(H,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50031638 (2,3-Dihydroxy-4-isopropyl-6-methyl-naphthalene-1-c...) Show SMILES CC(C)c1c(O)c(O)c(C(O)=O)c2ccc(C)cc12 Show InChI InChI=1S/C15H16O4/c1-7(2)11-10-6-8(3)4-5-9(10)12(15(18)19)14(17)13(11)16/h4-7,16-17H,1-3H3,(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50066980 (2,3-Dihydroxy-4,6,7-trimethyl-naphthalene-1-carbox...) Show SMILES Cc1cc2c(C)c(O)c(O)c(C(O)=O)c2cc1C Show InChI InChI=1S/C14H14O4/c1-6-4-9-8(3)12(15)13(16)11(14(17)18)10(9)5-7(6)2/h4-5,15-16H,1-3H3,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50066978 (2,3-Dihydroxy-4,6-dimethyl-naphthalene-1-carboxyli...) Show SMILES Cc1ccc2c(C(O)=O)c(O)c(O)c(C)c2c1 Show InChI InChI=1S/C13H12O4/c1-6-3-4-8-9(5-6)7(2)11(14)12(15)10(8)13(16)17/h3-5,14-15H,1-2H3,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM23222 (Oxalamic acid | Oxamate | Oxamate, 3 | Oxamidic Ac...) Show SMILES NC(=O)C(O)=O Show InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	1.36E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair				3D Structure (crystal)
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50103568 (CHEMBL3335794) Show SMILES COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(c4)C(O)=O)c(cnc3c2)S(=O)(=O)NC2CC2)c(OC)n1 Show InChI InChI=1S/C31H25F2N5O7S/c1-43-29-25(14-35-31(37-29)44-2)16-3-6-24-26(9-16)34-15-27(46(41,42)38-20-4-5-20)28(24)36-21-7-17(30(39)40)8-22(13-21)45-23-11-18(32)10-19(33)12-23/h3,6-15,20,38H,4-5H2,1-2H3,(H,34,36)(H,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50144758 (CHEMBL3765327) Show SMILES COc1ncc(-c2ccc3c(Nc4cc(cc(c4)C(O)=O)C4CCCC4)c(cnc3c2)S(=O)(=O)NC2CC2)c(OC)n1 Show InChI InChI=1S/C30H31N5O6S/c1-40-28-24(15-32-30(34-28)41-2)18-7-10-23-25(14-18)31-16-26(42(38,39)35-21-8-9-21)27(23)33-22-12-19(17-5-3-4-6-17)11-20(13-22)29(36)37/h7,10-17,21,35H,3-6,8-9H2,1-2H3,(H,31,33)(H,36,37)	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	16	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50144748 (CHEMBL3764412) Show SMILES COc1ncc(c(OC)n1)-c1ccc2c(Nc3cc(cc(c3)C(O)=O)C(C)C(C)C)c(cnc2c1)C(N)=O Show InChI InChI=1S/C28H29N5O5/c1-14(2)15(3)17-8-18(27(35)36)10-19(9-17)32-24-20-7-6-16(11-23(20)30-13-22(24)25(29)34)21-12-31-28(38-5)33-26(21)37-4/h6-15H,1-5H3,(H2,29,34)(H,30,32)(H,35,36)	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	63	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50144745 (CHEMBL1910169) Show SMILES OC(=O)CCCc1ccc(cc1)-n1cc(CCCn2cc(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c3ccccc23)nn1 |t:22| Show InChI InChI=1S/C35H30N6O4/c42-31(43)13-5-7-22-14-16-24(17-15-22)41-20-23(38-39-41)8-6-18-40-21-28(26-10-2-4-12-30(26)40)33-32(34(44)37-35(33)45)27-19-36-29-11-3-1-9-25(27)29/h1-4,9-12,14-17,19-21,36H,5-8,13,18H2,(H,42,43)(H,37,44,45)	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	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50144766 (CHEMBL3763160) Show SMILES OC(=O)CCCCn1cc(CCCCn2cc(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c3ccccc23)nn1 |t:17| Show InChI InChI=1S/C31H30N6O4/c38-27(39)14-6-8-16-37-18-20(34-35-37)9-5-7-15-36-19-24(22-11-2-4-13-26(22)36)29-28(30(40)33-31(29)41)23-17-32-25-12-3-1-10-21(23)25/h1-4,10-13,17-19,32H,5-9,14-16H2,(H,38,39)(H,33,40,41)	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	3.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50144744 (Sodium Oxamate) Show SMILES [Na+].NC(=O)C([O-])=O Show InChI InChI=1S/C2H3NO3.Na/c3-1(4)2(5)6;/h(H2,3,4)(H,5,6);/q;+1/p-1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.31E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) Article DOI: 10.1021/acs.jmedchem.5b00168 BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair