UCSF

ZINC02534401

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 16 Yes

Popular Name: (2alpha,6alpha,11R*)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol; 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-alpha-dimethyl-, hydrochloride; 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-, (2-alpha (2alpha,6alpha,11R*)-1,2,3,4,5,6…

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) 2.67 -1.94 -42.49 3 2 1 36 218.32 0 ↓

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 449 0.56 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 113 0.61 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.64 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6750 0.45 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 197 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 449 0.56 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 197 0.59 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 113 0.61 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 23 0.67 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 54 0.64 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 449 0.56 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 197 0.59 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 113 0.61 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 54 0.64 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 23 0.67 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 6750 0.45 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% )