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SMILES: COc1cccc(OC)c1-c1ccc(C[C@@H](Cn2oc(=O)[nH]c2=O)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1

InChI Key: InChIKey=XCYVGOOLNFZXSG-UPVQGACJSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50170972   
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-1


(Homo sapiens (Human))		BDBM50170972
PNG
((S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@@H](Cn2oc(=O)[nH]c2=O)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C30H30Cl2N4O8S/c1-42-25-6-3-7-26(43-2)27(25)19-10-8-18(9-11-19)13-22(17-35-29(38)34-30(39)44-35)33-28(37)24-5-4-12-36(24)45(40,41)23-15-20(31)14-21(32)16-23/h3,6-11,14-16,22,24H,4-5,12-13,17H2,1-2H3,(H,33,37)(H,34,38,39)/t22-,24-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay

Bioorg Med Chem Lett 15: 4053-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.034
BindingDB Entry DOI: 10.7270/Q2KK9D3G
More data for this
Ligand-Target Pair