UCSF

ZINC01671505

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 26 Yes

Popular Name: PROADIFEN HYDROCHLORIDE PROADIFEN HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 62-68-0 , 62-68-0, 302-33-0

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) 5.65 14.31 -36.22 1 3 1 31 354.514 11 ↓

Vendor Notes

Note Type Comments Provided By
therap cytochrome P450 inhibitor, Ca antagonist, anesthetic (local) MicroSource Spectrum
Therapy Inhibitor of microsomal drug metabolism SMDC MicroSource
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.42 Binding ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.35 ADME/T ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 1100 0.32 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2512 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 17 0.42 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 1100 0.32 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 17 0.42 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 4200 0.29 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 4200 0.29 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 4200 0.29 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 4200 0.29 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1584.89319 0.31 Functional ≤ 10μM
ADO_RAT Q9Z0U5 Aldehyde Oxidase, Rat 1100 0.32 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins

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