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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-7' and Ligand = 'BDBM50124290'   
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-7


(Homo sapiens (Human))		BDBM50124290
PNG
(3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-((S)-1-methyl-1...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2nccn2C)C(O)=O)cc1
Show InChI InChI=1S/C26H29N3O6S/c1-29-16-15-27-25(29)36(33,34)26(13-5-6-14-26)24(32)28-21(23(30)31)17-18-9-11-19(12-10-18)20-7-3-4-8-22(20)35-2/h3-4,7-12,15-16,21H,5-6,13-14,17H2,1-2H3,(H,28,32)(H,30,31)/t21-/m0/s1
PDB

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PC cid
PC sid
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PubMed
n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells

Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair