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BDBM50109895 (R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionic acid::CHEMBL154705

SMILES: OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(O)cc1

InChI Key: InChIKey=QPBGCQHXTQTQCH-MSOLQXFVSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50109895   
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))
BDBM50109895
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(O)cc1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-8-14(22)10-16(9-13)31(29,30)24-7-1-2-18(24)20(28)23-17(11-19(26)27)12-3-5-15(25)6-4-12/h3-6,8-10,17-18,25H,1-2,7,11H2,(H,23,28)(H,26,27)/t17-,18+/m1/s1
PDB

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PC cid
PC sid
UniChem
PubMed
n/an/a 0.740n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair