UCSF

ZINC13743789

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 17 Yes

Popular Name: 3-(2-allylphenoxy)-N-isopropyl-propan-1-amine 3-(2-allylphenoxy)-N-isopropyl-p…

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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) 3.50 8.25 -38.48 2 2 1 26 234.363 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-4-E Squalene Synthetase (cluster #4 Of 4), Eukaryotic Eukaryotes 56 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 56 0.60 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 56 0.60 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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