UCSF

ZINC13472654

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 22 Yes

Popular Name: N-ethyl-N-[3-(1-piperidyl)propyl]quinolin-4-amine N-ethyl-N-[3-(1-piperidyl)propyl…

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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) 3.86 10.43 -80.2 2 3 2 22 299.462 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HNMT-1-E Histamine N-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.47 Binding ≤ 10μM
HRH3-3-E Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1130 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HNMT_RAT Q01984 Histamine N-methyltransferase, Rat 49 0.47 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 1130 0.38 Binding ≤ 10μM
HNMT_RAT Q01984 Histamine N-methyltransferase, Rat 49 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

Analogs ( Draw Identity 99% 90% 80% 70% )