UCSF

ZINC00087000

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 16 Yes

Popular Name: 9-Amino-1,2,3,4-tetrahydroacridin-1-ol maleate 9-Amino-1,2,3,4-tetrahydroacridi…

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CAS Numbers: 118909-22-1 , 124027-47-0

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) 1.81 2.46 -24.69 4 3 1 60 215.276 0 ↓
Hi High (pH 8-9.5) 1.81 2.09 -9.87 3 3 0 59 214.268 0 ↓

Vendor Notes

Note Type Comments Provided By
Therapy cholinesterase inhibitor, antiparkinsonian SMDC MicroSource

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 53 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 164 0.59 Binding ≤ 1μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 1000 0.53 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 59.83 0.63 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 361 0.56 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 53.3 0.64 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 4800 0.47 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 164 0.59 Binding ≤ 10μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 1000 0.53 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 59.83 0.63 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 53.3 0.64 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% )