UCSF

ZINC00598829

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 30 Yes

Popular Name: Rupatadine Fumarate Rupatadine Fumarate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 158876-82-5 , 182349-12-8 , [158876-82-5] , [182349-12-8]

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) 4.72 1.24 -43.61 1 3 1 30 416.976 2 ↓

Vendor Notes

Note Type Comments Provided By
Indications antihistamine KeyOrganics Bioactives
Target Histamine Receptor Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 4 0.39 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3700 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3.9 0.39 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3.9 0.39 Binding ≤ 10μM
PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 3700 0.25 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 3.9 0.39 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 3700 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (q) signalling events
Histamine receptors
Interferon gamma signaling

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

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