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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 = 'BDBM50116290'   
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))		BDBM50116290
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(4...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cc(cc(n2)[N+]([O-])=O)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C27H27N5O9/c1-40-21-6-3-7-22(41-2)25(21)17-10-8-16(9-11-17)13-19(27(34)35)28-26(33)20-5-4-12-30(20)23-14-18(31(36)37)15-24(29-23)32(38)39/h3,6-11,14-15,19-20H,4-5,12-13H2,1-2H3,(H,28,33)(H,34,35)/t19-,20-/m0/s1
PDB

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PC cid
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n/an/a 0.380n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

Bioorg Med Chem Lett 12: 2205-8 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair