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BDBM50139082 (S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-{[2-(2-trifluoromethyl-benzenesulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid::CHEMBL435846

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1C(F)(F)F

InChI Key: InChIKey=JVKCFBRVLIFZAS-KLKPZBFZSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50139082   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139082
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C30H27Cl2F3N4O6S/c31-24-14-18(15-25(32)38-24)27(40)36-19-9-5-16(6-10-19)13-22(29(42)43)37-28(41)26-17-7-11-20(12-8-17)39(26)46(44,45)23-4-2-1-3-21(23)30(33,34)35/h1-6,9-10,14-15,17,20,22,26H,7-8,11-13H2,(H,36,40)(H,37,41)(H,42,43)/t17?,20?,22-,26?/m0/s1
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Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair