UCSF

ZINC08035458

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2006 23 No

Popular Name: Clofilium tosylate Clofilium tosylate

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CAS Numbers: 68379-02-2 , 68379-03-3 , 92953-10-1

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) 3.34 4.67 -33.06 0 1 1 0 338.987 13 ↓

Vendor Notes

Note Type Comments Provided By
therap antiarrhythmic MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 150 0.42 Binding ≤ 10μM
Z81047-1-O Human T-cell Line (cluster #1 Of 2), Other Other 1000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 12.5892541 0.48 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 12.5892541 0.48 Binding ≤ 10μM
Z81047 Z81047 Human T-cell Line 1000 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

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