UCSF

ZINC28233300

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 23 Yes

Popular Name: (1R,2R,4S)-4-tert-butyl-2-(4-phenyl-1-piperidyl)cyclohexan-1-ol (1R,2R,4S)-4-tert-butyl-2-(4-phe…

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) 4.90 10.25 -40.25 2 2 1 25 316.509 3 ↓

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 20 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 20 0.47 Binding ≤ 1μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 20 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine Neurotransmitter Release Cycle

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