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BDBM50109981 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-trifluoromethoxy-phenyl)-propionic acid::CHEMBL347352

SMILES: OC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=GYRBFYNAOXAEPO-ROUUACIJSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50109981   
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))
BDBM50109981
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H19Cl2F3N2O6S/c22-13-9-14(23)11-16(10-13)35(32,33)28-7-1-2-18(28)19(29)27-17(20(30)31)8-12-3-5-15(6-4-12)34-21(24,25)26/h3-6,9-11,17-18H,1-2,7-8H2,(H,27,29)(H,30,31)/t17-,18-/m0/s1
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Similars

Article
PubMed
n/an/a 0.860n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


Article DOI: 10.1016/s0960-894x(01)00821-6
BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair