BDBM72220 2-[3-nitro-4-(2-phenylethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione::2-[3-nitro-4-(phenethylamino)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-quinone::2-{3-nitro-4-[(2-phenylethyl)amino]phenyl}-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione::MLS000584613::SMR000207198::cid_12005463

SMILES Oc1c2CC=CCc2c(O)n1-c1ccc(NCCc2ccccc2)c(c1)[N+]([O-])=O

InChI Key InChIKey=YZSMGOGYTUWUDI-UHFFFAOYSA-N

Data  1 EC50

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

Found 1 hit for monomerid = 72220   

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

US Patent
LigandChemical structure of BindingDB Monomer ID 72220BDBM72220(US20250368634, Example 53)
Affinity DataIC50: 77.3nMAssay 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