BDBM21744 2-[(1S,7S,10S,13S,16S,22S,25S,31S,34S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-37-[(1R)-1-hydroxyethyl]-13,34,43-tris(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecaazatetracyclo[46.3.0.0^{3,7}.0^{18,22}]henpentacontan-25-yl]acetic acid::Sunflower trypsin inhibitor-1(SFTI-1) analogue, 7

SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6]-1=O)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]

InChI Key InChIKey=ZAEDQOGSUVDYPN-UHFFFAOYSA-N

Data  2 KI

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 21744   

TargetProthrombin(Bovine)
Georgetown University Medical Center

LigandPNGBDBM21744(2-[(1S,7S,10S,13S,16S,22S,25S,31S,34S,37S,40S,43S,...)
Affinity DataKi:  4.04E+4nM ΔG°:  -5.93kcal/molepH: 8.5 T: 2°CAssay Description:The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/30/2008
Entry Details Article
PubMed
TargetSuppressor of tumorigenicity 14 protein(Human)
Georgetown University Medical Center

LigandPNGBDBM21744(2-[(1S,7S,10S,13S,16S,22S,25S,31S,34S,37S,40S,43S,...)
Affinity DataKi:  1.07E+5nM ΔG°:  -5.36kcal/molepH: 8.5 T: 2°CAssay Description:The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/30/2008
Entry Details Article
PubMed