BDBM16879 (3S)-3-{[(1S,2S)-1-{[(3R,8aS)-3-carbamoyl-5-oxo-hexahydro-2H-pyrido[2,1-b][1,3]thiazol-6-yl]carbamoyl}-2-methylbutyl]carbamoyl}-3-[(2S)-2-[1-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]hexanamido]propanoic acid::Nle-D-I - based peptidomimetic ligand, 12

SMILES [H][C@]12CCC(NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCC)NC(=O)Cc3ccc(NC(=O)Nc4ccccc4C)cc3)[C@@H](C)CC)C(=O)N1[C@@H](CS2)C(N)=O

InChI Key InChIKey=YFQZZKCLUYCDRR-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 = 16879   

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

LigandPNGBDBM16879((3S)-3-{[(1S,2S)-1-{[(3R,8aS)-3-carbamoyl-5-oxo-he...)
Affinity DataIC50: 3.40nMpH: 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