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BDBM50118629 CHEMBL3617091

SMILES: CCc1cc(=O)n2nc(C)c(C#N)c2[nH]1

InChI Key: InChIKey=BEASIHRTQREINR-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 = 50118629   
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)
BDBM50118629
PNG
(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

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PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/a<6.31E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BCATm incubated for 10 mins by Amplex red- based fluorescence analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens)
BDBM50118629
PNG
(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

PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/a<6.31E+5n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)