UCSF

ZINC15414592

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Substance Information

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

Popular Name: (7S,7aR,14S,14aS)-Tetradecahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine sulfate pentahydrate (7S,7aR,14S,14aS)-Tetradecahydro…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 12/09/6160 , 299-39-8 , 6160-12-9 , 90-39-1 , [6160-12-9]

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) 2.90 7.74 0 1 2 0 8 235.395 0 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links LUH_PSESP ChEBI
Patent Database Links US2004229846; US2007238674; WO2005090343; WO2005117907; WO2005121082; WO2006039383; WO2007117621; WO2007130882 ChEBI
PUBCHEM_PATENT_ID US5100647 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.42 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2DQ_RAT P10634 Cytochrome P450 2D2, Rat 7200 0.42 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Xenobiotics

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