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BDBM50320048 CHEMBL1085971::Glycine, N-[(3S)-4-benzyloxy-(2S)-4-methyl-[[[2-[(9-oxo-9H-1-fluorenyl)carbonyl)amino]propaneyl]amino]-1,2-dioxobutyl], ethyl ester

SMILES: CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2-c3ccccc3C(=O)c12

InChI Key: InChIKey=XXJWPPGCVHHBKE-LEFKRGDZNA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50320048   
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))
BDBM50320048
PNG
(CHEMBL1085971 | Glycine, N-[(3S)-4-benzyloxy-(2S)-...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2-c3ccccc3C(=O)c12
Show InChI InChI=1/C35H37N3O8/c1-4-46-29(39)18-36-35(44)32(41)28(20-45-19-22-11-6-5-7-12-22)38-34(43)27(17-21(2)3)37-33(42)26-16-10-15-24-23-13-8-9-14-25(23)31(40)30(24)26/h5-16,21,27-28H,4,17-20H2,1-3H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-/s2
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.80n/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