UCSF

ZINC28870000

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 25 No

Popular Name: ST 198 ST 198

Find On: PubMed — Wikipedia — Google

CAS Number: 854924-64-4

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) 3.73 11.63 -49.55 2 3 1 34 335.471 7 ↓
Mid Mid (pH 6-8) 3.73 9.25 -12.21 1 3 0 32 334.463 7 ↓

Vendor Notes

Note Type Comments Provided By
Indications antiparkinsons, antipsychotic KeyOrganics Bioactives

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 9 0.45 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1272 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 8.72 0.45 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1272 0.33 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 8.72 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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

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