BDBM114402 2-[2-(2-Cyclopentyl-ethyl)-quinazolin-4-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide::2-[2-(2-cyclopentylethyl)quinazolin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide::2-[2-(2-cyclopentylethyl)quinazolin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)ethanamide::2-[[2-(2-cyclopentylethyl)-4-quinazolinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide::2-[[2-(2-cyclopentylethyl)quinazolin-4-yl]thio]-N-(5-methylisoxazol-3-yl)acetamide::MLS000880443::SMR000006838::cid_651643

SMILES CC(C)c1cn(C[C@H]2C[C@H]3C[C@@H]2CN3S(C)(=N)=O)c2cc(OC(F)(F)F)nn2c1=O

InChI Key InChIKey=BGSNRDWFRRFRDX-UHFFFAOYSA-N

Data  1 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 114402   

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

Curated by PubChem BioAssay
LigandChemical structure of BindingDB Monomer ID 114402BDBM114402(US20260001886, Compound 46)
Affinity DataEC50:  0.631nMAssay 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 114402BDBM114402(US20260001886, Compound 46)
Affinity DataKd:  3.16nMAssay 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 114402BDBM114402(US20260001886, Compound 46)
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 114402BDBM114402(US20260001886, Compound 46)
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