UCSF

ZINC72110942

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2012 37 Yes

Popular Name: Nav1.7 blocker 52 Nav1.7 blocker 52

Find On: PubMed — Wikipedia — Google

CAS Number: 1211866-85-1

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) 4.35 15.81 -15.47 2 9 0 102 516.524 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.25 Binding ≤ 10μM
SCN4A-1-E Sodium Channel Protein Type IV Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.24 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5200 0.20 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.24 Binding ≤ 10μM
SCNAA-2-E Sodium Channel Protein Type X Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 300 0.25 Binding ≤ 1μM
SCN4A_HUMAN P35499 Sodium Channel Protein Type IV Alpha Subunit, Human 400 0.24 Binding ≤ 1μM
SCN9A_HUMAN Q15858 Sodium Channel Protein Type IX Alpha Subunit, Human 170 0.26 Binding ≤ 1μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 300 0.25 Binding ≤ 10μM
SCN4A_HUMAN P35499 Sodium Channel Protein Type IV Alpha Subunit, Human 400 0.24 Binding ≤ 10μM
SCN9A_HUMAN Q15858 Sodium Channel Protein Type IX Alpha Subunit, Human 170 0.26 Binding ≤ 10μM
SCN5A_HUMAN Q14524 Sodium Channel Protein Type V Alpha Subunit, Human 1100 0.23 Binding ≤ 10μM
SCNAA_RAT Q62968 Sodium Channel Protein Type X Alpha Subunit, Rat 2200 0.21 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.