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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 = 'BDBM50116296'   
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))		BDBM50116296
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]2CCCN2c2ccc(cc2)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C28H29N3O7/c1-37-24-6-3-7-25(38-2)26(24)19-10-8-18(9-11-19)17-22(28(33)34)29-27(32)23-5-4-16-30(23)20-12-14-21(15-13-20)31(35)36/h3,6-15,22-23H,4-5,16-17H2,1-2H3,(H,29,32)(H,33,34)/t22-,23-/m0/s1
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Similars
PubMed
n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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

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


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