BDBM72224 Dithiocarbonic acid {2-[1-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl} ester ethyl ester::MLS000587466::O-ethyl [2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanylmethanethioate::O-ethyl [2-[1-[4,4-dimethyl-2,6-bis(oxidanylidene)cyclohexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxidanylidene-ethyl]sulfanylmethanethioate::SMR000211474::[[2-[1-(2,6-diketo-4,4-dimethyl-cyclohexyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-keto-ethyl]thio]methanethioic acid O-ethyl ester::[[2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thio]methanethioic acid O-ethyl ester::cid_3767994

SMILES CCOC(=S)SCC(=O)N1CCc2cc(OC)c(OC)cc2C1C1C(=O)CC(C)(C)CC1=O

InChI Key InChIKey=HUAUMGSHOHXIJU-UHFFFAOYSA-N

Data  1 EC50

  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 = 72224   

TargetGTPase KRas [1-169,G12C](Human)
SchroDinger

US Patent
LigandChemical structure of BindingDB Monomer ID 72224BDBM72224(US20250368634, Example 56)
Affinity DataIC50: 34.8nMAssay 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
Target InfoKEGG
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Date in BDB:
4/15/2026
Entry Details US Patent