Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 313.3 BDBM50118614

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))	BDBM50118614 (CHEMBL3617088) Show SMILES CCCc1cc(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2[nH]1 Show InChI InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	501	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)
Branched-chain-amino-acid aminotransferase, mitochondrial (Homo sapiens (Human))	BDBM50118614 (CHEMBL3617088) Show SMILES CCCc1cc(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2[nH]1 Show InChI InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis				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)