UCSF

ZINC34803550

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 25th, 2009 24 No

Popular Name: 5-decyl-2-(2,6-dimethylphenyl)-4H-pyrazol-3-one 5-decyl-2-(2,6-dimethylphenyl)-4…

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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) 7.18 14.13 -11.11 0 3 0 33 328.5 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THIL-1-E Acetyl-CoA Acetyltransferase, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THIL_HUMAN P24752 Acetyl-CoA Acetyltransferase, Mitochondrial, Human 5000 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Branched-chain amino acid catabolism
Synthesis of Ketone Bodies
Utilization of Ketone Bodies

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