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SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NS(C)(=O)=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=YPBWVSWHQCEYGY-GOTSBHOMSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50144751   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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))		BDBM50144751
PNG
((S)-2-({((S)-1-Benzenesulfonyl-azetidin-2-yl)-[(Z)...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NS(C)(=O)=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18|
Show InChI InChI=1S/C28H31N3O8S2/c1-38-24-10-7-11-25(39-2)26(24)20-14-12-19(13-15-20)18-22(28(32)33)29-27(30-40(3,34)35)23-16-17-31(23)41(36,37)21-8-5-4-6-9-21/h4-15,22-23H,16-18H2,1-3H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1
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Similars
Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand

Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair