UCSF

ZINC13831810

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 32 Yes

Popular Name: Mizolastine Mizolastine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 108612-45-9 , [108612-45-9]

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) 4.18 15.81 -43.14 2 7 1 71 433.511 5 ↓
Mid Mid (pH 6-8) 4.18 15.33 -16.97 1 7 0 70 432.503 5 ↓

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 3 0.37 Binding ≤ 10μM
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 7258 0.22 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 350 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 354.813389 0.28 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 2.7 0.37 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 354.813389 0.28 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 2.7 0.37 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 350 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Histamine receptors
Voltage gated Potassium channels

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

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