UCSF

ZINC33900898

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 31st, 2009 23 Yes

Popular Name: (+-)-trans-2-Hydroxy-3-(4-phenylpiperidino)-trans-decalin hydrochloride; 2-Naphthalenol, decahydro-3-(4-phenyl-1-piperidinyl)-, hydrochloride, trans-(+-)-; LS-94985 (+-)-trans-2-Hydroxy-3-(4-phenyl…

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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) 4.71 10.9 -33.13 2 2 1 25 314.493 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4552965 IBM Patent Data

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 60 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 10 0.49 Binding ≤ 1μM
VACHT_HUMAN Q16572 Vesicular Acetylcholine Transporter, Human 10 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine Neurotransmitter Release Cycle

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