UCSF

ZINC22463202

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 42 No

Popular Name: INN INN

Find On: PubMed — Wikipedia — Google

CAS Number: 54-03-5

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) 3.77 11.42 -55.11 1 12 1 116 593.694 21 ↓
Hi High (pH 8-9.5) 3.77 9.1 -14.99 0 12 0 114 592.686 21 ↓
Lo Low (pH 4.5-6) 3.77 13.74 -137.99 2 12 2 117 594.702 21 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0145240A2; EP0190833A2; EP0190833B1; EP0235931A1; EP0330180A1; EP0330180B2; EP0350246A2; EP0350246B1; EP0362162A2; EP0362162B1; EP0416011A1; EP0434450A2; EP0434450A3; EP0434450B1; EP0449463A2; EP0449463B1; EP0479822A1; EP0479822B1; EP0481732A1; EP048173 IBM Patent Data

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 1400 0.20 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.20 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.20 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 1400 0.20 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 1400 0.20 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 1400 0.20 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 1400 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins

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

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