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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50105389'   
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
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50105389
PNG
((S)-3-(5'-Cyano-2'-fluoro-biphenyl-4-yl)-2-{[(S)-1...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1cc(ccc1F)C#N)C(O)=O
Show InChI InChI=1S/C28H24Cl2FN3O5S/c1-28(9-2-10-34(28)40(38,39)22-14-20(29)13-21(30)15-22)27(37)33-25(26(35)36)12-17-3-6-19(7-4-17)23-11-18(16-32)5-8-24(23)31/h3-8,11,13-15,25H,2,9-10,12H2,1H3,(H,33,37)(H,35,36)/t25-,28-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand

Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair