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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 481.4
BDBM50173937

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

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50173937
PNG
(CHEMBL3809820)
Show SMILES Brc1ccc(s1)C(=O)N[C@H]1CCC[C@H](C1)n1c(nc2ccccc12)-c1ccccn1 |r|
Show InChI InChI=1S/C23H21BrN4OS/c24-21-12-11-20(30-21)23(29)26-15-6-5-7-16(14-15)28-19-10-2-1-8-17(19)27-22(28)18-9-3-4-13-25-18/h1-4,8-13,15-16H,5-7,14H2,(H,26,29)/t15-,16+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins ...


ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50173937
PNG
(CHEMBL3809820)
Show SMILES Brc1ccc(s1)C(=O)N[C@H]1CCC[C@H](C1)n1c(nc2ccccc12)-c1ccccn1 |r|
Show InChI InChI=1S/C23H21BrN4OS/c24-21-12-11-20(30-21)23(29)26-15-6-5-7-16(14-15)28-19-10-2-1-8-17(19)27-22(28)18-9-3-4-13-25-18/h1-4,8-13,15-16H,5-7,14H2,(H,26,29)/t15-,16+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<5.01E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase ...


ACS Med Chem Lett 7: 379-84 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00389
BindingDB Entry DOI: 10.7270/Q2W097V6
More data for this
Ligand-Target Pair