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BDBM50118525 CHEMBL3617092

SMILES: CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)nc2[nH]1

InChI Key: InChIKey=XWQCDOISHBZRCV-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50118525   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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)
BDBM50118525
PNG
(CHEMBL3617092)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)nc2[nH]1
Show InChI InChI=1S/C15H16BrN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 631n/an/an/an/an/an/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
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens)
BDBM50118525
PNG
(CHEMBL3617092)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)nc2[nH]1
Show InChI InChI=1S/C15H16BrN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 794n/an/an/an/an/an/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
3D Structure (crystal)