Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic' and Ligand = 'BDBM50111796'   

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
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50111796 (CHEMBL3605384) Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1 Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...				J Med Chem 58: 6899-908 (2015) Article DOI: 10.1021/acs.jmedchem.5b00684 BindingDB Entry DOI: 10.7270/Q2M61N2D
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50111796 (CHEMBL3605384) Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1 Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Inhibition of recombinant human IDH1 R132C mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...				J Med Chem 58: 6899-908 (2015) Article DOI: 10.1021/acs.jmedchem.5b00684 BindingDB Entry DOI: 10.7270/Q2M61N2D
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50111796 (CHEMBL3605384) Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1 Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type IDH1 expressed in Escherichia coli using sodium (D)-isocitrate as substrate assessed as production of NADPH				J Med Chem 58: 6899-908 (2015) Article DOI: 10.1021/acs.jmedchem.5b00684 BindingDB Entry DOI: 10.7270/Q2M61N2D
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50111796 (CHEMBL3605384) Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1 Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Binding affinity to recombinant human IDH1 R132H mutant expressed in Escherichia coli by isothermal titration calorimetric analysis in presence of NA...				J Med Chem 58: 6899-908 (2015) Article DOI: 10.1021/acs.jmedchem.5b00684 BindingDB Entry DOI: 10.7270/Q2M61N2D
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50111796 (CHEMBL3605384) Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1 Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	4.60E+4	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Binding affinity to recombinant human IDH1 R132H mutant expressed in Escherichia coli by isothermal titration calorimetric analysis in presence of NA...				J Med Chem 58: 6899-908 (2015) Article DOI: 10.1021/acs.jmedchem.5b00684 BindingDB Entry DOI: 10.7270/Q2M61N2D
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50111796 (CHEMBL3605384) Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1 Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Binding affinity to recombinant human IDH1 R132H mutant expressed in Escherichia coli by isothermal titration calorimetric analysis in absence of NAD...				J Med Chem 58: 6899-908 (2015) Article DOI: 10.1021/acs.jmedchem.5b00684 BindingDB Entry DOI: 10.7270/Q2M61N2D
					More data for this Ligand-Target Pair