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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Fibronectin receptor beta/Integrin alpha-4' and Ligand = 'BDBM50105391'   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105391
PNG
(4'-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzenes...)
Show SMILES COC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H26Cl2N2O7S/c1-39-28(36)23-6-3-2-5-22(23)18-10-8-17(9-11-18)13-24(27(34)35)31-26(33)25-7-4-12-32(25)40(37,38)21-15-19(29)14-20(30)16-21/h2-3,5-6,8-11,14-16,24-25H,4,7,12-13H2,1H3,(H,31,33)(H,34,35)/t24-,25-/m0/s1
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PubMed
n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair