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BDBM50109971 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(3-fluoro-phenyl)-propionic acid::CHEMBL155872

SMILES: OC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=OSOUXNDWVSWDJT-ROUUACIJSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50109971   
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))
BDBM50109971
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2FN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-6-2-5-18(25)19(26)24-17(20(27)28)8-12-3-1-4-15(23)7-12/h1,3-4,7,9-11,17-18H,2,5-6,8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
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PC cid
PC sid
UniChem
PubMed
n/an/a 0.670n/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)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair