UCSF

ZINC53314426

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 32 Yes

Popular Name: 1-(6-methyl-2-pyridyl)-4-[6-[4-(m-tolyl)piperazin-1-yl]hexyl]piperazine 1-(6-methyl-2-pyridyl)-4-[6-[4-(…

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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) 4.68 16.74 -156.11 3 5 3 29 438.684 9 ↓
Hi High (pH 8-9.5) 4.68 12.01 -7.35 0 5 0 26 435.66 9 ↓
Hi High (pH 8-9.5) 4.68 12.33 -27.93 1 5 1 27 436.668 9 ↓
Mid Mid (pH 6-8) 4.68 14.54 -73.9 2 5 2 28 437.676 9 ↓
Mid Mid (pH 6-8) 4.68 16.44 -95.34 2 5 2 28 437.676 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 11 0.35 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 4100 0.24 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 33 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 33 0.33 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 11 0.35 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 6 0.36 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 33 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 4100 0.24 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 11 0.35 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 6 0.36 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

Rings

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

No pre-computed analogs available. Try a structural similarity search.