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BDBM50109897 (R)-3-(4-Cyclopentyloxy-phenyl)-3-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-azetidine-2-carbonyl]-amino}-propionic acid::CHEMBL442769

SMILES: OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CCCC2)cc1

InChI Key: InChIKey=YHFWYPZHVJZULG-YADHBBJMSA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50109897   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109897
PNG
((R)-3-(4-Cyclopentyloxy-phenyl)-3-{[(S)-1-(3,5-dic...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C24H26Cl2N2O6S/c25-16-11-17(26)13-20(12-16)35(32,33)28-10-9-22(28)24(31)27-21(14-23(29)30)15-5-7-19(8-6-15)34-18-3-1-2-4-18/h5-8,11-13,18,21-22H,1-4,9-10,14H2,(H,27,31)(H,29,30)/t21-,22+/m1/s1
PDB

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PC cid
PC sid
UniChem
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to alpha4-beta1 (VLA-4) of human RPMI-8866 cells


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair