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BDBM50146631 (S)-2-[(S)-2-((R)-2-Hydroxycarbamoylmethyl-4-methyl-pentanoylamino)-4-methyl-pentanoylamino]-propionic acid ethyl ester::CHEMBL92608::Ro-31-4724::[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER

SMILES: CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO

InChI Key: InChIKey=XKRONJXEXGFBRZ-ZNMIVQPWSA-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 = 50146631   
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
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50146631
PNG
((S)-2-[(S)-2-((R)-2-Hydroxycarbamoylmethyl-4-methy...)
Show SMILES CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO
Show InChI InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 40n/an/an/an/an/an/a



De Novo Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human matrix metalloprotease-1


J Med Chem 47: 2761-7 (2004)

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