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BDBM16497 (2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanoic acid::CA inhibitor 1::CA059::EtO-tES-Ile-OH::N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucine::epoxysuccinyl derivative 1

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

InChI Key: InChIKey=MZJYLQZZISBOTF-IBUUXWGWNA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 16497   
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))
BDBM16497
PNG
((2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]...)
Show SMILES [H][C@@]1(O[C@]1([H])C(=O)OCC)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O |r|
Show InChI InChI=1/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 2.40E+4n/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...


J Mol Biol 362: 979-93 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)