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PDB code 3KX1

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin K

  (215/215 = 100%)
(Homo sapiens (human))
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
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PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)

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

  (215/215 = 100%)
(Homo sapiens (human))
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output