UCSF

ZINC40412813

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 38 Yes

Popular Name: N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]butane-1,4-d N-(1,2,3,4-tetrahydroacridin-9-y…

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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) 7.36 17.21 -90.73 4 4 2 56 526.794 11 ↓
Lo Low (pH 4.5-6) 7.36 17.58 -131.35 5 4 3 57 527.802 11 ↓

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 3 0.31 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 2.672 0.32 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 0.779 0.34 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 2.672 0.32 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 0.779 0.34 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% )