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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 = 'BDBM50124228'   
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))
BDBM50124228
PNG
(2-{[3-((S)-3-Bromo-benzenesulfonyl)-piperidine-3-c...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cccc(Br)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H31BrN2O7S/c1-38-24-8-4-9-25(39-2)26(24)20-12-10-19(11-13-20)16-23(27(33)34)32-28(35)29(14-5-15-31-18-29)40(36,37)22-7-3-6-21(30)17-22/h3-4,6-13,17,23,31H,5,14-16,18H2,1-2H3,(H,32,35)(H,33,34)/t23-,29?/m0/s1
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PC cid
PC sid
UniChem
PubMed
n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair