UCSF

ZINC53147420

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2010 26 No

Popular Name: Raubasine Raubasine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 483-04-5 , 6474-90-4

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

Vendor Notes

Note Type Comments Provided By
MP 227°C Indofine
PUBCHEM_PATENT_ID EP0032889A1; EP0050562A1; EP0062457A2; EP0086416A2; EP0200225A2; EP0291232A1; EP0355575A2; EP0355575B1; EP0378921A2; EP0672162A1; EP0672162B1; EP0960944A1; US4173635; US4389405; US4528289; US4578351; US4910138; US5030573; US5196164; US5298220; US5407816 IBM Patent Data
SOLUBILITY Soluble in Alcohol Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.44 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 1100 0.32 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Xenobiotics

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