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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin K' and Ligand = 'BDBM50138847'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin K


(Homo sapiens (Human))
BDBM50138847
PNG
(CHEMBL155123 | [(S)-1-(2-Cyclopentyl-2H-pyrazol-3-...)
Show SMILES CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCC1
Show InChI InChI=1S/C23H38N4O4/c1-6-7-12-18(25-23(30)31-21(15(2)3)16(4)5)20(28)22(29)26-19-13-14-24-27(19)17-10-8-9-11-17/h13-18,21H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t18-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of cysteine protease cathepsin K of human


J Med Chem 47: 588-99 (2004)


Article DOI: 10.1021/jm030373l
BindingDB Entry DOI: 10.7270/Q29S1QF7
More data for this
Ligand-Target Pair
Cathepsin K


(Rattus norvegicus)
BDBM50138847
PNG
(CHEMBL155123 | [(S)-1-(2-Cyclopentyl-2H-pyrazol-3-...)
Show SMILES CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCC1
Show InChI InChI=1S/C23H38N4O4/c1-6-7-12-18(25-23(30)31-21(15(2)3)16(4)5)20(28)22(29)26-19-13-14-24-27(19)17-10-8-9-11-17/h13-18,21H,6-12H2,1-5H3,(H,25,30)(H,26,29)/t18-/m0/s1
PDB
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of cystiene protease cathepsin K of rat


J Med Chem 47: 588-99 (2004)


Article DOI: 10.1021/jm030373l
BindingDB Entry DOI: 10.7270/Q29S1QF7
More data for this
Ligand-Target Pair