Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50042989   

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))	BDBM50434278 (CHEMBL2386126) Show SMILES Cc1cc(Cc2ccccc2)n(O)c(=O)c1 Show InChI InChI=1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.23E+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 wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to...				ACS Med Chem Lett 4: 542-546 (2013) Article DOI: 10.1021/ml400036z BindingDB Entry DOI: 10.7270/Q2T72JS5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50434277 (CHEMBL2386127) Show SMILES Cc1cc(Cc2ccc(O)cc2)n(O)c(=O)c1 Show InChI InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.68E+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 wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to...				ACS Med Chem Lett 4: 542-546 (2013) Article DOI: 10.1021/ml400036z BindingDB Entry DOI: 10.7270/Q2T72JS5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50434276 (CHEMBL2386125) Show SMILES OC1C=CC(Cc2ccccc2)=CN1O |c:2,12| Show InChI InChI=1S/C12H13NO2/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,12,14-15H,8H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>5.00E+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 wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to...				ACS Med Chem Lett 4: 542-546 (2013) Article DOI: 10.1021/ml400036z BindingDB Entry DOI: 10.7270/Q2T72JS5
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50434274 (CHEMBL2386129) Show SMILES CC(C)c1cc(Cc2ccccc2)n(O)c(=O)c1 Show InChI InChI=1S/C15H17NO2/c1-11(2)13-9-14(16(18)15(17)10-13)8-12-6-4-3-5-7-12/h3-7,9-11,18H,8H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+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 wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to...				ACS Med Chem Lett 4: 542-546 (2013) Article DOI: 10.1021/ml400036z BindingDB Entry DOI: 10.7270/Q2T72JS5
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50434273 (CHEMBL2386130) Show SMILES Cc1cc(-c2ccccc2)n(O)c(=O)c1 Show InChI InChI=1S/C12H11NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h2-8,15H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+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 wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to...				ACS Med Chem Lett 4: 542-546 (2013) Article DOI: 10.1021/ml400036z BindingDB Entry DOI: 10.7270/Q2T72JS5
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50434275 (CHEMBL2386128) Show SMILES On1c(Cc2ccccc2)cccc1=O Show InChI InChI=1S/C12H11NO2/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10/h1-8,15H,9H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+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 wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to...				ACS Med Chem Lett 4: 542-546 (2013) Article DOI: 10.1021/ml400036z BindingDB Entry DOI: 10.7270/Q2T72JS5
					More data for this Ligand-Target Pair