UCSF

ZINC02031813

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 23 Yes

Popular Name: Evodiamine Evodiamine

Find On: PubMed — Wikipedia — Google

CAS Number: 518-17-2

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) 2.82 8.65 -11.93 1 4 0 39 303.365 0 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0355575A2; EP0355575B1; EP0852117A1; US5196164; US5298220; US5998421 IBM Patent Data
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A1-3-E Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.53 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.53 ADME/T ≤ 10μM
CP1B1-3-E Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic Eukaryotes 690 0.38 ADME/T ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 930 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102306 Z102306 Aorta 2920 0.34 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 2 0.53 ADME/T ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 0.1 0.61 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 0.1 0.61 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% )