BindingDB logo
myBDB logout

BDBM50173927 CHEMBL3808902

SMILES: CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccn1

InChI Key: InChIKey=PGSKODUPOMCUEJ-DLBZAZTESA-N

Data: 3 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 3 hits for monomerid = 50173927   
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 (Human))
BDBM50173927
PNG
(CHEMBL3808902)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccn1
Show InChI InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 100n/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
3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50173927
PNG
(CHEMBL3808902)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccn1
Show InChI InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 50n/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
3D
3D Structure (crystal)
Branched-chain-amino-acid transferase


(Homo sapiens (Human))
BDBM50173927
PNG
(CHEMBL3808902)
Show SMILES CNC(=O)c1ccc2n([C@@H]3CCC[C@@H](C3)NC(=O)c3ccc(Br)s3)c(nc2c1)-c1ccccn1
Show InChI InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 3.98E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of BCATc (unknown origin)


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