UCSF

ZINC04257702

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 14 Yes

Popular Name: 2,3-Dihydro-1H-cyclopenta[b]quinolin-9-ylamine 2,3-Dihydro-1H-cyclopenta[b]quin…

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CAS Numbers: , 18528-78-4 , [18528-78-4]

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) 2.53 5.11 -23.33 3 2 1 40 185.25 0 ↓

Vendor Notes

Note Type Comments Provided By
mp 196 - 197 MolMall (formerly Molecular Diversity Preservation International)
Purity 97% Fluorochem

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 56 0.73 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 52 0.73 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 56 0.73 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 56 0.73 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 52 0.73 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 56 0.73 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 56 0.73 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 52 0.73 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 600 0.62 Functional ≤ 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% )