UCSF
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Analogs

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Popular Name: 5-(2,6-dichloro-5-fluoro-3-pyridyl)-3-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]py 5-(2,6-dichloro-5-fluoro-3-pyrid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.28 Binding ≤ 10μM
KCNQ3-1-E Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 230 0.28 Binding ≤ 1μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 230 0.28 Binding ≤ 1μM
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 230 0.28 Binding ≤ 10μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 230 0.28 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) 5.71 7.75 -38.23 0 7 -1 85 502.231 5 ↓
Lo Low (pH 4.5-6) 5.26 8.71 -16.23 1 7 0 82 503.239 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,6-dichloro-5-fluoro-3-pyridyl)-3-phenyl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one 5-(2,6-dichloro-5-fluoro-3-pyrid…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.35 Binding ≤ 10μM
KCNQ3-1-E Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 60 0.35 Binding ≤ 1μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 60 0.35 Binding ≤ 1μM
KCNQ2_HUMAN O43526 Voltage-gated Potassium Channel Subunit Kv7.2, Human 60 0.35 Binding ≤ 10μM
KCNQ3_HUMAN O43525 Voltage-gated Potassium Channel Subunit Kv7.3, Human 60 0.35 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) 6.07 8.63 -37.22 0 5 -1 66 442.179 3 ↓
Lo Low (pH 4.5-6) 5.61 9.6 -12.77 1 5 0 63 443.187 3 ↓

Parameters Provided:

ring.id = 471267
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 = 471267 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471267&filter.purchasability=annotated

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