UCSF

ZINC64539894

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 32 Yes

Popular Name: 2-[(3-fluorophenyl)methyl]-8-[(1-isopropyl-4-piperidyl)oxy]-3,4-dihydropyrazino[1,2-a]indol-1-one 2-[(3-fluorophenyl)methyl]-8-[(1…

Find On: PubMed — Wikipedia — Google

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) 3.70 13.72 -52.54 1 5 1 39 436.551 5 ↓
Hi High (pH 8-9.5) 3.70 11.53 -17.61 0 5 0 38 435.543 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 23 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 14 0.34 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 14 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

Rings

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

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