UCSF

ZINC00487462

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 20 Yes

Popular Name: 1-ethyl-6-methyl-3-(2-thienyl)pyrimido[5,4-e][1,2,4]triazine-5,7-quinone 1-ethyl-6-methyl-3-(2-thienyl)py…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 4.44 -10.41 0 7 0 83 289.32 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HSF1-2-E Heat Shock Factor Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5100 0.37 Binding ≤ 10μM
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 410 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HSF1_HUMAN Q00613 Heat Shock Factor Protein 1, Human 5100 0.37 Binding ≤ 10μM
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 410 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Attenuation phase
HSF1 activation
HSF1-dependent transactivation
Regulation of HSF1-mediated heat shock response

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.