UCSF

ZINC64539741

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 26 Yes

Popular Name: 3-[[(1R,5S)-8-[(1R)-1-(5-methyl-2-thienyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide 3-[[(1R,5S)-8-[(1R)-1-(5-methyl-…

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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) 3.66 8.59 -42.5 3 4 1 57 371.526 5 ↓
Mid Mid (pH 6-8) 3.66 6.42 -13.22 2 4 0 56 370.518 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 111 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2698 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 2.8 0.46 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 111 0.37 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 2.8 0.46 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 111 0.37 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2698 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

No pre-computed analogs available. Try a structural similarity search.