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SMILES: CNC(=N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=HOQJWEKHLQPATL-GOTSBHOMSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50144752   
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))		BDBM50144752
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-N-met...)
Show SMILES CNC(=N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:2.1|
Show InChI InChI=1S/C28H29Cl2N3O6S/c1-31-27(23-11-12-33(23)40(36,37)21-15-19(29)14-20(30)16-21)32-22(28(34)35)13-17-7-9-18(10-8-17)26-24(38-2)5-4-6-25(26)39-3/h4-10,14-16,22-23H,11-13H2,1-3H3,(H,31,32)(H,34,35)/t22-,23-/m0/s1
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Article
PubMed
n/an/a 21n/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