UCSF

ZINC13799189

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 23 Yes

Popular Name: 1-(1-benzyl-4-piperidyl)-3-(2-pyridyl)urea 1-(1-benzyl-4-piperidyl)-3-(2-py…

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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) 2.36 8.76 -47.94 3 5 1 58 311.409 4 ↓
Lo Low (pH 4.5-6) 2.36 8.53 -81.75 4 5 2 60 312.417 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 950 0.37 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 150 0.42 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 190 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 190 0.41 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 950 0.37 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 150 0.42 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 190 0.41 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 950 0.37 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 150 0.42 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.