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BDBM16502 (2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]formamido}-3-methylpentanoyl]pyrrolidine-2-carboxylic acid::BzlNH-tES-Ile-Pro-OH::CA inhibitor 5::CA078::N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline::epoxysuccinyl derivative 5

SMILES: [H][C@@]1(O[C@]1([H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O)C(=O)NCc1ccccc1

InChI Key: InChIKey=MERYMLLGRCNRKE-HILJTLORSA-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 = 16502   
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 B


(Bos taurus (bovine))
BDBM16502
PNG
((2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(benzylcarbamoyl)oxi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
PDB
MMDB

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PC sid
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Similars

PDB
Article
PubMed
n/an/a 29n/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)