UCSF

ZINC03781952

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 35 Yes

Popular Name: Ebastine Ebastine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 90729-43-4 , [90729-43-4]

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) 6.56 18.95 -45.51 1 3 1 31 470.677 10 ↓

Vendor Notes

Note Type Comments Provided By
Indications allergic rhinitis KeyOrganics Bioactives
biological_use Antiallergic agent IBScreen Bioactives
mechanism Antihistamine IBScreen Bioactives IBScreen Bioactives
mechanism Calcium entry blocker IBScreen Bioactives
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 47 0.29 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 1100 0.24 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 183 0.27 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 183 0.27 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 183 0.27 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 331 0.26 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
DRD2-18-E Dopamine D2 Receptor (cluster #18 Of 24), Eukaryotic Eukaryotes 61 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 183 0.27 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 183 0.27 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 183 0.27 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 61 0.29 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 331.131121 0.26 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 45 0.29 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 47 0.29 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 183 0.27 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 183 0.27 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 183 0.27 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 61 0.29 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 331.131121 0.26 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 45 0.29 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1100 0.24 Binding ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 1500 0.23 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 47 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport
Adrenoceptors
Dopamine receptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
Histamine receptors
Muscarinic acetylcholine receptors
Serotonin receptors
Voltage gated Potassium channels

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

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