UCSF

ZINC13738279

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 Yes

Popular Name: 3-[(3S)-1-phenethyl-3-piperidyl]benzonitrile 3-[(3S)-1-phenethyl-3-piperidyl]…

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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) 4.35 12.86 -47.6 1 2 1 28 291.418 4 ↓

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 120 0.44 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 59 0.46 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 105 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 105 0.44 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 22 0.49 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 59 0.46 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 120 0.44 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 22 0.49 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 105 0.44 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 59 0.46 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 120 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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