UCSF

ZINC13744633

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 21 Yes

Popular Name: 5,6-Dimethoxy-2-(4-piperidinylmethyl)-1-indanone hydrochloride 5,6-Dimethoxy-2-(4-piperidinylme…

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CAS Numbers: 120013-39-0 , 120014-30-4 , [120013-39-0]

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) 2.11 6.77 -50.79 2 4 1 52 290.383 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 97% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5400 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 5400 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC

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