UCSF

ZINC01892860

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 20 Yes

Popular Name: Ciproxifan Ciproxifan

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1049741-81-2 , 184025-18-1 , 184025-19-2 , [184025-18-1]

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) 2.69 9.33 -42.73 2 4 1 56 271.34 7 ↓
Ref Reference (pH 7) 2.69 8.84 -13.94 1 4 0 55 270.332 7 ↓
Mid Mid (pH 6-8) 2.69 9.35 -42.76 2 4 1 56 271.34 7 ↓
Mid Mid (pH 6-8) 2.69 8.86 -13.67 1 4 0 55 270.332 7 ↓

Vendor Notes

Note Type Comments Provided By
Target Histamine Receptor Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 43 0.52 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 63 0.50 Binding ≤ 10μM
HNMT-1-E Histamine N-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.35 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 89 0.49 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 612 0.43 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 94 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 42.6579519 0.52 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 63.0957344 0.50 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 46 0.51 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 0.49 0.65 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 612 0.43 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 42.6579519 0.52 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 63.0957344 0.50 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 10000 0.35 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 10000 0.35 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 46 0.51 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 0.49 0.65 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 1862.08714 0.40 Binding ≤ 10μM
HNMT_RAT Q01984 Histamine N-methyltransferase, Rat 9000 0.35 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 94 0.49 Functional ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 0.49 0.65 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Histamine receptors

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

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