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BDBM50109992 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-(3-fluoro-phenyl)-propionic acid::CHEMBL348651

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

InChI Key: InChIKey=JPDURLRTQZCKKD-RXVVDRJESA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50109992   
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))
BDBM50109992
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-4-2-5-16(24)8-13)6-3-7-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h2,4-5,8,10-12,18H,3,6-7,9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1
PDB

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PC cid
PC sid
UniChem
PubMed
n/an/a 0.900n/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