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BDBM50118578 CHEMBL3617094

SMILES: CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1

InChI Key: InChIKey=WMUCQGGTSRVMIG-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 = 50118578   
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)
BDBM50118578
PNG
(CHEMBL3617094)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/a 79n/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)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens)
BDBM50118578
PNG
(CHEMBL3617094)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/a 631n/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


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