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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Fibronectin receptor beta/Integrin alpha-4' and Ligand = 'BDBM50109905'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50109905
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C20H18Cl2F2N2O6S/c21-12-7-13(22)9-15(8-12)33(30,31)26-6-5-17(26)19(29)25-16(10-18(27)28)11-1-3-14(4-2-11)32-20(23)24/h1-4,7-9,16-17,20H,5-6,10H2,(H,25,29)(H,27,28)/t16-,17+/m1/s1
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PC cid
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


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


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