UCSF

ZINC13738143

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 23 Yes

Popular Name: (2R,3R)-3-(4-phenyl-1-piperidyl)tetralin-2-ol (2R,3R)-3-(4-phenyl-1-piperidyl)…

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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) 3.95 10.01 -37.57 2 2 1 25 308.445 2 ↓

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 0 0.00 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 50 0.44 Binding ≤ 1μM
VACHT_TORCA P81721 Vesicular Acetylcholine Transporter, Torca 0.1 0.61 Binding ≤ 1μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 50 0.44 Binding ≤ 10μM
VACHT_TORCA P81721 Vesicular Acetylcholine Transporter, Torca 0.1 0.61 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine Neurotransmitter Release Cycle

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