UCSF

ZINC01596184

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 22 Yes

Popular Name: Butacaine Butacaine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 149-15-5 , 149-16-6 , 149-16-6, 149-15-5 [butac

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) 4.36 10.45 -40.03 3 4 1 57 307.458 12 ↓

Vendor Notes

Note Type Comments Provided By
Therapy anesthetic (local) SMDC Pharmakon

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 2700 0.35 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.35 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2700 0.35 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2700 0.35 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 2700 0.35 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 2700 0.35 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 2700 0.35 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 2700 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins

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