UCSF

ZINC13766687

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 21 Yes

Popular Name: (1S,2S)-2-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]cyclohexan-1-ol (1S,2S)-2-[(1R,5S)-3-phenyl-8-az…

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) 3.94 8.14 -29.36 2 2 1 25 286.439 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2813 0.37 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 3422 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 380 0.43 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 118 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100491 Z100491 Sigma 2 Receptor 118 0.46 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 380 0.43 Binding ≤ 1μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 8.5 0.54 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 2813 0.37 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 3422 0.36 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 118 0.46 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 380 0.43 Binding ≤ 10μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 8.5 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine Neurotransmitter Release Cycle
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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