BDBM16880 (3S)-3-{[(2S,3S)-1-(4-carbamoylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]carbamoyl}-3-[(2S)-2-[1-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]hexanamido]propanoic acid::Nle-D-I - based peptidomimetic ligand, 13

SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC(CC1)C(N)=O

InChI Key InChIKey=NBXPKNVKQQVQGE-UHFFFAOYSA-N

Data  1 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 16880   

TargetIntegrin alpha-4/beta-1 [T112H](Human)
University of California Davis

LigandPNGBDBM16880((3S)-3-{[(2S,3S)-1-(4-carbamoylpiperidin-1-yl)-3-m...)
Affinity DataIC50: 3.30nMpH: 7.5 T: 2°CAssay Description:Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/1/2007
Entry Details Article
PubMed