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BDBM50109980 (S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-pyridin-4-yl-propionic acid::CHEMBL346501

SMILES: C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccncc1)C(O)=O

InChI Key: InChIKey=DLBHIUWUQMPJLY-PXNSSMCTSA-N

Data: 1 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50109980   
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))
BDBM50109980
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](Cc1ccncc1)C(O)=O
Show InChI InChI=1S/C20H21Cl2N3O5S/c1-20(19(28)24-17(18(26)27)9-13-3-6-23-7-4-13)5-2-8-25(20)31(29,30)16-11-14(21)10-15(22)12-16/h3-4,6-7,10-12,17H,2,5,8-9H2,1H3,(H,24,28)(H,26,27)/t17-,20-/m0/s1
PDB

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PC cid
PC sid
UniChem
PubMed
n/an/a 1.30n/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