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BDBM50116160 (S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-(1-oxy-pyridin-3-yl)-cyclopentanecarbonyl]-amino}-propionic acid::CHEMBL307802

SMILES: COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)c2ccc[n+]([O-])c2)C(O)=O)cc1

InChI Key: InChIKey=BWSAPBQCDRMPGV-QHCPKHFHSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50116160   
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
Integrin α4β7


(Homo sapiens (Human))
BDBM50116160
PNG
((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[1-(1-oxy-pyri...)
Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)c2ccc[n+]([O-])c2)C(O)=O)cc1
Show InChI InChI=1S/C27H28N2O5/c1-34-24-9-3-2-8-22(24)20-12-10-19(11-13-20)17-23(25(30)31)28-26(32)27(14-4-5-15-27)21-7-6-16-29(33)18-21/h2-3,6-13,16,18,23H,4-5,14-15,17H2,1H3,(H,28,32)(H,30,31)/t23-/m0/s1
PDB
MMDB

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Similars

Article
PubMed
n/an/a 180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 integrin binding to radiolabeled vascular cell adhesion molecule-1 (VCAM-1) Ig fusion protein in human Jurkat cells


Bioorg Med Chem Lett 12: 2141-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00366-9
BindingDB Entry DOI: 10.7270/Q2J965QF
More data for this
Ligand-Target Pair