BDBM16918 (3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-3-[(2S)-2-[1-(4-{[(2-phenoxyphenyl)carbamoyl]amino}phenyl)acetamido]hexanamido]propanoic acid::Nle-D-I - based peptidomimetic ligand, 51

SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(N)=O

InChI Key InChIKey=JEDBJYHBGNDNAW-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 = 16918   

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

LigandPNGBDBM16918((3S)-3-{[(2S,3S)-1-[(2S)-2-carbamoylpyrrolidin-1-y...)
Affinity DataIC50: 500nMAssay 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