UCSF

ZINC26750210

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2009 18 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) 2.48 5.76 -43.43 3 3 1 46 244.314 6
Hi High (pH 8-9.5) 2.48 4.29 -10.27 2 3 0 41 243.306 6

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 282 0.51 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 297 0.51 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.62 Functional ≤ 10μM
DRD2-3-E Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic Eukaryotes 456 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 456 0.49 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 281.5 0.51 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 297 0.51 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 456 0.49 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 281.5 0.51 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 297 0.51 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 191 0.52 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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