UCSF

ZINC03875137

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 22 Yes

Popular Name: (E)-1-(3,5-Dimethoxystyryl)-2,4-dimethoxybenzene (E)-1-(3,5-Dimethoxystyryl)-2,4-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 20578-92-1 , 20578-92-1; 24144-92-1 , 24144-92-1 , [24144-92-1]

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) 4.40 2.33 -8.72 0 4 0 36 300.354 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.42 ADME/T ≤ 10μM
CP1A2-3-E Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 3100 0.35 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.52 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 8600 0.32 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 300 0.42 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 3100 0.35 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 6 0.52 ADME/T ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 8600 0.32 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
Endogenous sterols
Methylation
PPARA activates gene expression
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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