UCSF

ZINC64548685

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 34 Yes

Popular Name: (2S)-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethyl-propyl]-1-methyl-piperi (2S)-N-[3-(N-(6-fluoro-1,1-dioxo…

Find On: PubMed — Wikipedia — Google

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) 3.31 9.06 -57.65 2 7 1 83 487.621 7 ↓
Hi High (pH 8-9.5) 3.31 6.75 -21.32 1 7 0 82 486.613 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA3-1-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 2880 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNA3_HUMAN P22001 Voltage-gated Potassium Channel Subunit Kv1.3, Human 3400 0.23 Binding ≤ 10μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 2880 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

Rings

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

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