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BDBM16501 (2S)-2-[(2S,3R)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-hydroxybutanamido]-3-methylpentanoic acid::CA inhibitor 4::CA042::EtO-tES-Thr-Ile-OH::N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-threonyl-L-isoleucine::epoxysuccinyl derivative 4

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

InChI Key: InChIKey=QMPAEYUADYAXIX-WDMHKEEHNA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 16501   
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))
BDBM16501
PNG
((2S)-2-[(2S,3R)-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)O)C(=O)N[C@@H](C(C)CC)C(O)=O |r|
Show InChI InChI=1/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7?,8-,9+,10+,11+,12+/s2
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 410n/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)