UCSF

ZINC13781522

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 25 Yes

Popular Name: 3-[(1S,5R,9R)-9-methyl-8-phenethyl-8-azabicyclo[3.3.1]nonan-5-yl]phenol 3-[(1S,5R,9R)-9-methyl-8-pheneth…

Find On: PubMed — Wikipedia — Google

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) 5.08 11.14 -41.36 2 2 1 25 336.499 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.44 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 15 0.44 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 12.6 0.44 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 272 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1.34 0.50 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.338 0.53 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.11 0.48 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 12.6 0.44 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 272 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1.34 0.50 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.338 0.53 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.11 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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