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BDBM50109995 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-thiophen-2-yl-propionic acid::CHEMBL160887

SMILES: C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1cccs1)C(O)=O

InChI Key: InChIKey=YTYJFLBPXSXTSC-LPHOPBHVSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50109995   
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))
BDBM50109995
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](Cc1cccs1)C(O)=O
Show InChI InChI=1S/C19H20Cl2N2O5S2/c1-19(18(26)22-16(17(24)25)11-14-4-2-7-29-14)5-3-6-23(19)30(27,28)15-9-12(20)8-13(21)10-15/h2,4,7-10,16H,3,5-6,11H2,1H3,(H,22,26)(H,24,25)/t16-,19-/m0/s1
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PC cid
PC sid
UniChem
PubMed
n/an/a 1.60n/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