UCSF

ZINC13799380

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 Yes

Popular Name: (4aR,6R,7R,8aR)-1-[(4-fluorophenyl)methyl]-6-(4-phenyl-1-piperidyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-q (4aR,6R,7R,8aR)-1-[(4-fluorophen…

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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) 4.91 13.95 -115.91 3 3 2 29 424.604 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 10 0.36 Binding ≤ 1μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 10 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine Neurotransmitter Release Cycle

Rings

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

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