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BDBM50331558 CHEMBL1289536::N-(1-amino-1,2-dioxopentan-3-yl)-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide

SMILES: CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O

InChI Key: InChIKey=VMSZYKRQEOLBRN-UHFFFAOYSA-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 = 50331558   
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 S


(Homo sapiens (Human))
BDBM50331558
PNG
(CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)
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MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 1.93E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as Lip10 accumulation by Western blotting


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

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50331558
PNG
(CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)
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PC sid
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PDB
Article
PubMed
n/an/a 8.70n/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
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50331558
PNG
(CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)
PDB
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PC cid
PC sid
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UniChem

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Article
PubMed
n/an/a 1.10n/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