UCSF

ZINC01554888

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 25 Yes

Popular Name: 2-(benzylsulfanyl)-4,5-diphenyl-1H-imidazole 2-(benzylsulfanyl)-4,5-diphenyl-…

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CAS Number: 50596-61-7

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) 5.79 -0.22 -7.38 1 2 0 28 342.467 5 ↓
Mid Mid (pH 6-8) 5.79 -0.03 -28.29 2 2 1 29 343.475 5 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 190 - 192 KeyOrganics

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 290 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THIL_RAT P17764 Acetyl-CoA Acetyltransferase, Mitochondrial, Rat 290 0.37 Binding ≤ 1μM
THIL_RAT P17764 Acetyl-CoA Acetyltransferase, Mitochondrial, Rat 290 0.37 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% )