UCSF

ZINC13813304

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 16 Yes

Popular Name: Proxyfanoxalate Proxyfanoxalate

Find On: PubMed — Wikipedia — Google

CAS Number: 177708-09-7

Other Names:

BRD-K77171813-050-01-4

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) 2.19 7.82 -35.3 2 3 1 39 217.292 6 ↓
Mid Mid (pH 6-8) 2.19 7.33 -9.75 1 3 0 38 216.284 6 ↓
Mid Mid (pH 6-8) 2.19 7.31 -9.2 1 3 0 38 216.284 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1003540A1; EP1019360A1; WO1999066944A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.75 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.64 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.67 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 12.5892541 0.69 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 2.9 0.75 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 50.1187234 0.64 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 12.5892541 0.69 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 2.9 0.75 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 50.1187234 0.64 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 10 0.70 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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