Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 433.3 BDBM50607282

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, cytosolic (Homo sapiens (Human))	BDBM50607282 (CHEMBL5218682) Show SMILES CCc1cccc(C)c1Oc1cc(c(F)cc1C#N)-n1c(=O)cc([nH]c1=O)C(F)(F)F |(2,6.54,;2,5,;.66,4.23,;-.67,5,;-2,4.23,;-2,2.7,;-.67,1.92,;-.67,.38,;.67,2.69,;2,1.92,;2,.38,;.67,-.38,;.67,-1.92,;2.01,-2.7,;2.01,-4.24,;3.34,-1.92,;3.33,-.39,;4.67,.38,;6,1.15,;-.67,-2.69,;-2,-1.92,;-2,-.38,;-3.33,-2.69,;-3.33,-4.23,;-2,-5,;-.67,-4.23,;.67,-5,;-4.67,-5,;-4.67,-6.54,;-6,-4.23,;-6,-5.77,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00441 BindingDB Entry DOI: 10.7270/Q2SN0F31
					More data for this Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial (Homo sapiens (Human))	BDBM50607282 (CHEMBL5218682) Show SMILES CCc1cccc(C)c1Oc1cc(c(F)cc1C#N)-n1c(=O)cc([nH]c1=O)C(F)(F)F |(2,6.54,;2,5,;.66,4.23,;-.67,5,;-2,4.23,;-2,2.7,;-.67,1.92,;-.67,.38,;.67,2.69,;2,1.92,;2,.38,;.67,-.38,;.67,-1.92,;2.01,-2.7,;2.01,-4.24,;3.34,-1.92,;3.33,-.39,;4.67,.38,;6,1.15,;-.67,-2.69,;-2,-1.92,;-2,-.38,;-3.33,-2.69,;-3.33,-4.23,;-2,-5,;-.67,-4.23,;.67,-5,;-4.67,-5,;-4.67,-6.54,;-6,-4.23,;-6,-5.77,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00441 BindingDB Entry DOI: 10.7270/Q2SN0F31
					More data for this Ligand-Target Pair