UCSF

ZINC01726284

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 26 Yes

Popular Name: 3,4-Dihydro-6,7-dimethoxy-2-methyl-1-veratrylisoquinolinium iodide; Isoquinolinium, 3,4-dihydro-6,7-dimethoxy-2-methyl-1-veratryl-, iodide; LS-86077; NSC 141522 3,4-Dihydro-6,7-dimethoxy-2-meth…

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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) -1.07 2.08 -39.7 0 5 1 39 356.442 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 5500 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 5500 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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