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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50514672'   
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))		BDBM50514672
PNG
(CHEMBL4556756)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1
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 370n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin S expressed in Escherichia coli assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair