UCSF

ZINC34631347

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 2nd, 2009 34 Yes

Popular Name: 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline 4-[4-[6-(4-phenylpiperazin-1-yl)…

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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) 5.34 17.07 -152.14 3 5 3 29 460.69 9 ↓
Hi High (pH 8-9.5) 5.34 12.66 -32.02 1 5 1 27 458.674 9 ↓
Mid Mid (pH 6-8) 5.34 14.86 -76.56 2 5 2 28 459.682 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 49 0.30 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.31 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3800 0.22 Binding ≤ 10μM
DRD2-11-E Dopamine D2 Receptor (cluster #11 Of 24), Eukaryotic Eukaryotes 41 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 41 0.30 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 49 0.30 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 34 0.31 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 41 0.30 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 3800 0.22 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 49 0.30 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 34 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors
Voltage gated Potassium channels

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