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BDBM16500 (2S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanamido]-3-methylpentanoic acid::CA inhibitor 3::CA076::EtO-tES-Ile-Ile-OH::N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-isoleucine::epoxysuccinyl derivative 3

SMILES: [H][C@@]1(O[C@]1([H])C(=O)OCC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)CC)C(O)=O

InChI Key: InChIKey=CFABOFMUPCWOPC-IXCOTMDYNA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 16500   
Target
(Institution)
LigandTarget
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 B


(Bos taurus (bovine))
BDBM16500
PNG
((2S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxir...)
Show SMILES [H][C@@]1(O[C@]1([H])C(=O)OCC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)CC)C(O)=O |r|
Show InChI InChI=1/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10?,11-,12-,13-,14-/s2
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 24n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)