UCSF

ZINC00001614

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 14th, 2005 20 Yes

Popular Name: 77 77

Find On: PubMed — Wikipedia — Google

Other Names:

dextromethorphan

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) 3.94 9.07 -38.76 1 2 1 14 272.412 1 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 4.531 Bitter DB
PUBCHEM_PATENT_ID EP0204951A2; EP0204951B1; EP0270290A2; EP0277741A1; EP0294103A1; EP0315332A1; EP0315886A2; EP0367746A2; EP0844241A1; US4797410; US6107330; WO1984004674A1; WO1995007079A1; WO2000035296A1; WO2000035298A1 IBM Patent Data

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 0 0.00 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.70 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.1 0.70 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.1 0.70 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.1 0.70 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.1 0.70 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.1 0.70 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.1 0.70 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.1 0.70 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% )