BDBM72939 2-[(3-methyl-4-oxidanylidene-quinazolin-2-yl)sulfanylmethyl]benzenecarbonitrile::2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzonitrile::2-[[(3-methyl-4-oxo-2-quinazolinyl)thio]methyl]benzonitrile::2-[[(4-keto-3-methyl-quinazolin-2-yl)thio]methyl]benzonitrile::MLS001176245::SMR000592722::cid_4005849

SMILES COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc3n(c12)Cc1cccc(c1)[C@H](O)[C@H](O)CCCCn1c-3cc2cccnc21

InChI Key InChIKey=YIMVDMQRMCRMCG-UHFFFAOYSA-N

Data  1 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 72939   

TargetProtein-arginine deiminase type-4(Human)
Bristol-Myers Squibb

US Patent
LigandChemical structure of BindingDB Monomer ID 72939BDBM72939(((3R,5R)-3-amino-5- fluoropiperidin-1-yl)((5S,6R)-...)
Affinity DataIC50: 292nMAssay Description:Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Modified NIH3T3, transformed to express firefly...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/20/2026
Entry Details
US Patent