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BDBM16504 CA inhibitor 7::CA073::PrNH-tES-Ile-Pro-OBzl::benzyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate::benzyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate::epoxysuccinyl derivative 7

SMILES: [H][C@@]1(O[C@]1([H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(=O)NCCC

InChI Key: InChIKey=OMQNYWZURFTFHE-YECPNDAWNA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 16504   
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))
BDBM16504
PNG
(CA inhibitor 7 | CA073 | PrNH-tES-Ile-Pro-OBzl | b...)
Show SMILES [H][C@@]1(O[C@]1([H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C(=O)NCCC |r|
Show InChI InChI=1/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 9.10E+3n/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 (crystal)