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BDBM50320057 CHEMBL1083620::ethyl 2-(4-(benzyloxy)-3-((S)-2-(5-bromofuran-2-carboxamido)-3-cyclohexylpropanamido)-2-oxobutanamido)acetate

SMILES: CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1

InChI Key: InChIKey=AVYKWCONGMJUNB-HMTLIYDFSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50320057   
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))
BDBM50320057
PNG
(CHEMBL1083620 | ethyl 2-(4-(benzyloxy)-3-((S)-2-(5...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1
Show InChI InChI=1S/C29H36BrN3O8/c1-2-40-25(34)16-31-29(38)26(35)22(18-39-17-20-11-7-4-8-12-20)33-27(36)21(15-19-9-5-3-6-10-19)32-28(37)23-13-14-24(30)41-23/h4,7-8,11-14,19,21-22H,2-3,5-6,9-10,15-18H2,1H3,(H,31,38)(H,32,37)(H,33,36)/t21-,22?/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.30n/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