BDBM50345642 (2S,5S,8S,11S,14S)-2-((S)-2-((2S,3R)-1-((S)-1-((S)-4-amino-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-1,4-dioxobutan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-(3-guanidinopropyl)-5-((R)-1-hydroxyethyl)-8,14-bis(hydroxymethyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecyl dihydrogen phosphate::CHEMBL1784786

SMILES [#6]-[#6@@H](-[#8])-[#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@H](-[#6]-[#8])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8]P([#8])([#8])=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O

InChI Key InChIKey=JATSOIBVBDXUBA-UHFFFAOYSA-N

Data  1 Kd

  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 1 hit for monomerid = 50345642   

TargetBreast cancer type 1 susceptibility protein(Human)
University of Nebraska Medical Center

Curated by ChEMBL
LigandPNGBDBM50345642((2S,5S,8S,11S,14S)-2-((S)-2-((2S,3R)-1-((S)-1-((S)...)
Affinity DataKd:  440nMAssay Description:Binding affinity to BRCA1 by isothermal titration calorimetric assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/5/2011
Entry Details Article
PubMed