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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 = 'BDBM50108323'   
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))
BDBM50108323
PNG
(CHEMBL43213 | Morpholine-4-carboxylic acid 4-((S)-...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCOCC2)cc1)C(O)=O
Show InChI InChI=1S/C26H29Cl2N3O8S/c1-26(7-2-8-31(26)40(36,37)21-15-18(27)14-19(28)16-21)24(34)29-22(23(32)33)13-17-3-5-20(6-4-17)39-25(35)30-9-11-38-12-10-30/h3-6,14-16,22H,2,7-13H2,1H3,(H,29,34)(H,32,33)/t22-,26-/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
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...


Bioorg Med Chem Lett 12: 159-63 (2001)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair