Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 50046828   

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))	BDBM50214969 (1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...) Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.85E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dongguk University Curated by ChEMBL					Assay Description Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis				Bioorg Med Chem Lett 25: 5625-31 (2015) Article DOI: 10.1016/j.bmcl.2015.10.034 BindingDB Entry DOI: 10.7270/Q22809D3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50241453 (1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)-9...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c3c(=O)c2c1-[#8] Show InChI InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.17E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dongguk University Curated by ChEMBL					Assay Description Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis				Bioorg Med Chem Lett 25: 5625-31 (2015) Article DOI: 10.1016/j.bmcl.2015.10.034 BindingDB Entry DOI: 10.7270/Q22809D3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50241454 (1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-...) Show SMILES [#6]-[#8]-c1cc2oc3cc(-[#8])c(-[#8]-[#6])c(-[#6]\[#6]=[#6](\[#6])-[#6])c3c(=O)c2c(-[#8])c1-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dongguk University Curated by ChEMBL					Assay Description Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis				Bioorg Med Chem Lett 25: 5625-31 (2015) Article DOI: 10.1016/j.bmcl.2015.10.034 BindingDB Entry DOI: 10.7270/Q22809D3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50133593 (CHEMBL3261712) Show SMILES [#6]-[#8]-c1c(-[#8]-[#6]-[#6]=[#6])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C27H30O6/c1-7-12-32-22-14-21-23(18(27(22)31-6)11-9-16(4)5)26(30)24-20(33-21)13-19(28)17(25(24)29)10-8-15(2)3/h7-9,13-14,28-29H,1,10-12H2,2-6H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.74E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dongguk University Curated by ChEMBL					Assay Description Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis				Bioorg Med Chem Lett 25: 5625-31 (2015) Article DOI: 10.1016/j.bmcl.2015.10.034 BindingDB Entry DOI: 10.7270/Q22809D3
					More data for this Ligand-Target Pair