UCSF

ZINC33861415

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 30th, 2009 24 No

Popular Name: Gallic acid N-dodecyl ester Gallic acid N-dodecyl ester

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1166-52-5 , [1166-52-5]

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) 6.33 6.81 -9.79 3 5 0 87 338.444 13 ↓
Hi High (pH 8-9.5) 6.33 7.73 -42.15 2 5 -1 90 337.436 13 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 95-98? Alfa-Aesar
Melting_Point 95-98° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERG1-3-E Squalene Monooxygenase (cluster #3 Of 3), Eukaryotic Eukaryotes 61 0.42 Binding ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 1100 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERG1_RAT P52020 Squalene Monooxygenase, Rat 61 0.42 Binding ≤ 1μM
ERG1_RAT P52020 Squalene Monooxygenase, Rat 61 0.42 Binding ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1100 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis

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