UCSF

ZINC06483269

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 31st, 2006 21 Yes

Popular Name: 4-Benzoyl-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one 4-Benzoyl-5-methyl-2-phenyl-1H-p…

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CAS Numbers: 4551-69-3 , 64598-48-7 , [4551-69-3]

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) 2.71 0.51 -17.17 1 4 0 54 278.311 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 118 TCI
purity 9.500000000000000e+001 Enamine Building Blocks
Melting_Point 90-92? Alfa-Aesar
Melting_Point 90-92° Alfa-Aesar
purity 95 Enamine Building Blocks
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81138-2-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other Other 6 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81138 Z81138 ScN2a (Scrapie-infected Neuroblastoma Cells) 6 0.55 Functional ≤ 10μM

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

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