BDBM114404 MLS001029990::SMR000427193::[2-cyano-2-(5-cyano-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl)ethenylidene]azanide::[2-cyano-2-(5-cyano-2-oxidanyl-2-phenyl-3-pyridin-1-ium-1-yl-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl)ethenylidene]azanide::[2-cyano-2-[5-cyano-2-hydroxy-2-phenyl-3-(1-pyridin-1-iumyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide::[2-cyano-2-[5-cyano-2-hydroxy-2-phenyl-3-pyridin-1-ium-1-yl-4-(2-thienyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide::cid_3714754

SMILES Cc1c(C2CC2)nn2c(=O)c(C(C)C)cn(Cc3ccc([S@@](C)(=N)=O)cc3)c12

InChI Key InChIKey=QFSLEXXAYHTFTQ-UHFFFAOYSA-N

Data  1 IC50

  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 4 hits for monomerid = 114404   

TargetEctonucleotide pyrophosphatase/phosphodiesterase family member 1(Human)
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandChemical structure of BindingDB Monomer ID 114404BDBM114404(US20260001886, Compound 47)
Affinity DataKd:  1nMAssay Description:Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/13/2026
Entry Details
US Patent

TargetEctonucleotide pyrophosphatase/phosphodiesterase family member 1(Human)
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandChemical structure of BindingDB Monomer ID 114404BDBM114404(US20260001886, Compound 47)
Affinity DataEC50:  1.58nMAssay Description:Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/13/2026
Entry Details
US Patent

TargetCarbonic anhydrase 1(Human)
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandChemical structure of BindingDB Monomer ID 114404BDBM114404(US20260001886, Compound 47)
Affinity DataKd: >1.00E+8nMAssay Description:Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/13/2026
Entry Details
US Patent

TargetCarbonic anhydrase 2(Human)
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandChemical structure of BindingDB Monomer ID 114404BDBM114404(US20260001886, Compound 47)
Affinity DataKd: >1.00E+8nMAssay Description:Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/13/2026
Entry Details
US Patent