UCSF
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Analogs

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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…

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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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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

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 9.03 -57.58 2 7 1 83 487.621 7 ↓
Hi High (pH 8-9.5) 3.31 6.75 -21.11 1 7 0 82 486.613 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 5900 0.22 Binding ≤ 10μM
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 5970 0.22 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 5900 0.22 Binding ≤ 10μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 5970 0.22 Binding ≤ 10μM

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) 3.07 7.07 -60.8 3 7 1 95 473.594 7 ↓
Mid Mid (pH 6-8) 3.07 5.73 -21.54 2 7 0 91 472.586 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethyl-propyl]piperidine-2-car (2R)-N-[3-(N-(6-fluoro-1,1-dioxo…

Find On: PubMed — Wikipedia — Google

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 5900 0.22 Binding ≤ 10μM
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 5970 0.22 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 5900 0.22 Binding ≤ 10μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 5970 0.22 Binding ≤ 10μM

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) 3.07 7.06 -60.67 3 7 1 95 473.594 7 ↓
Mid Mid (pH 6-8) 3.07 5.68 -20.67 2 7 0 91 472.586 7 ↓

Parameters Provided:

ring.id = 369421
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 369421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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