Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 202.2 BDBM50118629Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

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
Branched-chain-amino-acid aminotransferase, mitochondrial (Homo sapiens (Human))	BDBM50118629 (CHEMBL3617091) Show SMILES CCc1cc(=O)n2nc(C)c(C#N)c2[nH]1 Show InChI InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<6.31E+5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis				J Med Chem 59: 2452-67 (2016) Article DOI: 10.1021/acs.jmedchem.5b01607 BindingDB Entry DOI: 10.7270/Q2GQ70NC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial (Homo sapiens (Human))	BDBM50118629 (CHEMBL3617091) Show SMILES CCc1cc(=O)n2nc(C)c(C#N)c2[nH]1 Show InChI InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<6.31E+5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...				J Med Chem 58: 7140-63 (2015) Article DOI: 10.1021/acs.jmedchem.5b00313 BindingDB Entry DOI: 10.7270/Q2T43VWK
					More data for this Ligand-Target Pair				3D Structure (crystal)