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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 = 'BDBM50105387'   
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))
BDBM50105387
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccn1)C(O)=O
Show InChI InChI=1S/C26H25Cl2N3O5S/c1-26(10-4-12-31(26)37(35,36)21-15-19(27)14-20(28)16-21)25(34)30-23(24(32)33)13-17-6-8-18(9-7-17)22-5-2-3-11-29-22/h2-3,5-9,11,14-16,23H,4,10,12-13H2,1H3,(H,30,34)(H,32,33)/t23-,26-/m0/s1
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PC cid
PC sid
UniChem
PubMed
n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells


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


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