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BDBM50331562 2-chloro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide::CHEMBL1288613

SMILES: CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O

InChI Key: InChIKey=NPWUKONGKBALPD-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 = 50331562   
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
Cathepsin K


(Homo sapiens (human))
BDBM50331562
PNG
(2-chloro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)be...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
Show InChI InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 6890-4 (2010)

More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50331562
PNG
(2-chloro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)be...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
Show InChI InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 6890-4 (2010)

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