UCSF

ZINC28759410

Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 42 No

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) 3.65 12.05 -21.05 1 11 0 151 583.634 8
Lo Low (pH 4.5-6) 3.65 12.48 -58.02 2 11 1 153 584.642 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 89 0.24 Binding ≤ 10μM
THIL-1-E Acetyl-CoA Acetyltransferase, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THIL_HUMAN P24752 Acetyl-CoA Acetyltransferase, Mitochondrial, Human 58 0.24 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 89 0.24 Binding ≤ 1μM
THIL_HUMAN P24752 Acetyl-CoA Acetyltransferase, Mitochondrial, Human 58 0.24 Binding ≤ 10μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 89 0.24 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% )