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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50320041'   
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 S


(Homo sapiens (Human))
BDBM50320041
PNG
(CHEMBL1083919 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(SC)ccc1Cl
Show InChI InChI=1/C32H40ClN3O7S/c1-3-43-28(37)18-34-32(41)29(38)27(20-42-19-22-12-8-5-9-13-22)36-31(40)26(16-21-10-6-4-7-11-21)35-30(39)24-17-23(44-2)14-15-25(24)33/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,34,41)(H,35,39)(H,36,40)/t26-,27?/s2
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair