UCSF

ZINC13742643

Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 17 No

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) 3.22 7.02 -38.65 3 3 1 43 254.423 5
Lo Low (pH 4.5-6) 3.22 7.25 -84.19 4 3 2 45 255.431 5

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 2 0.72 Binding ≤ 10μM
DRD2-22-E Dopamine D2 Receptor (cluster #22 Of 24), Eukaryotic Eukaryotes 57 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 462 0.52 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.9 0.72 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 462 0.52 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.9 0.72 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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