UCSF

ZINC04978441

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 13th, 2006 16 Yes

Popular Name: 6H-Cyclohepta(b)quinoline, 7,8,9,10-tetrahydro-11-amino-; 7,8,9,10-Tetrahydro-11-amino-6H-cyclohepta(b)quinoline; BRN 0474991; LS-56080; MAS 111 6H-Cyclohepta(b)quinoline, 7,8,9…

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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) 3.56 -1.43 -23.62 3 2 1 40 213.304 0 ↓

Vendor Notes

Note Type Comments Provided By
mp 92.5 MolMall (formerly Molecular Diversity Preservation International)

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 39 0.65 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 14 0.69 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 39 0.65 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 39 0.65 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 14 0.69 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 39 0.65 Binding ≤ 10μM
ACES_RAT P37136 Acetylcholinesterase, Rat 39 0.65 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 14 0.69 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 6900 0.45 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 3600 0.48 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% )