UCSF

ZINC27106399

Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2009 28 Yes

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) 8.31 16.43 -33.88 2 2 1 30 375.58 11
Hi High (pH 8-9.5) 8.31 15.89 -10.46 1 2 0 29 374.572 11

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
Z80471-2-O SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #2 Of 3), Other Other 810 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 8 0.40 Binding ≤ 1μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 8 0.40 Binding ≤ 1μM
SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 8 0.40 Binding ≤ 1μM
SCN8A_RAT O88420 Sodium Channel Protein Type VIII Alpha Subunit, Rat 8 0.40 Binding ≤ 1μM
SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 8 0.40 Binding ≤ 10μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 8 0.40 Binding ≤ 10μM
SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 8 0.40 Binding ≤ 10μM
SCN8A_RAT O88420 Sodium Channel Protein Type VIII Alpha Subunit, Rat 8 0.40 Binding ≤ 10μM
Z80471 Z80471 SH-SY5 (Bone Marrow Neuroblastoma Cells) 810 0.30 Functional ≤ 10μM

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