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SMILES: OC(=O)[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=UMIUGDHVXREPOA-ROUUACIJSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50109986   
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))		BDBM50109986
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1cccc(c1)C(F)(F)F)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H19Cl2F3N2O5S/c22-14-9-15(23)11-16(10-14)34(32,33)28-6-2-5-18(28)19(29)27-17(20(30)31)8-12-3-1-4-13(7-12)21(24,25)26/h1,3-4,7,9-11,17-18H,2,5-6,8H2,(H,27,29)(H,30,31)/t17-,18-/m0/s1
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PubMed
n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.

Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair