UCSF

ZINC13612214

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 38 Yes

Popular Name: N-methyl-N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]pro N-methyl-N'-(1,2,3,4-tetrahydroa…

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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) 7.68 17.9 -90.93 3 4 2 43 526.794 10 ↓
Lo Low (pH 4.5-6) 7.68 18.15 -133.25 4 4 3 45 527.802 10 ↓

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 9 0.30 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.31 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 9.1 0.30 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 4.2 0.31 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 4.2 0.31 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 9.1 0.30 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 4.2 0.31 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 4.2 0.31 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% )