UCSF

ZINC13766723

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 24 Yes

Popular Name: 1-(4-fluorophenyl)-2-[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone 1-(4-fluorophenyl)-2-[(1R,5S)-3-…

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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) 4.50 11.63 -39.14 1 2 1 22 324.419 4 ↓
Mid Mid (pH 6-8) 4.50 9.5 -6.77 0 2 0 20 323.411 4 ↓

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 222 0.39 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 281 0.38 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.32 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 73 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 221.7 0.39 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 73.33 0.42 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 280.75 0.38 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 221.7 0.39 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 73.33 0.42 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 280.75 0.38 Binding ≤ 10μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 3400 0.32 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% )