UCSF

ZINC13799216

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 26 Yes

Popular Name: 1-(1-benzyl-4-piperidyl)-5-methyl-4-(2-pyridyl)-3H-imidazol-2-one 1-(1-benzyl-4-piperidyl)-5-methy…

Find On: PubMed — Wikipedia — Google

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) 2.21 10.84 -43.27 2 5 1 55 349.458 4 ↓
Lo Low (pH 4.5-6) 2.21 10.83 -91.38 3 5 2 56 350.466 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 270 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 270 0.35 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 4.5 0.45 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 270 0.35 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1200 0.32 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 4.5 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

Rings

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

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