UCSF

ZINC26639952

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 23 Yes

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) 2.45 7.63 -46.1 2 4 1 37 308.405 3
Mid Mid (pH 6-8) 2.45 5.32 -7.87 1 4 0 36 307.397 3

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 5 0.51 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.49 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 8 0.49 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 5.4 0.50 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3 0.52 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 8 0.49 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 5.4 0.50 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3 0.52 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.56 0.56 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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