UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (S)-N-[1-(4-Cyclopropylmethyl-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-ethyl]-3-(2-fluoro-phenyl)acrylamide (S)-N-[1-(4-Cyclopropylmethyl-3,…

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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 60 0.36 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 60 0.36 Functional ≤ 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) 4.48 9.59 -15.09 1 4 0 42 380.463 6 ↓

Analogs

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Popular Name: (E)-3-(2-Fluorophenyl)-N-((S)-1-(3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-ethyl]acrylamide (E)-3-(2-Fluorophenyl)-N-((S)-1-…

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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 2000 0.33 Functional ≤ 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) 3.37 6.72 -15.68 2 4 0 50 326.371 4 ↓

Analogs

37018745
37018745
37019124
37019124
37092268
37092268
37092281
37092281

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Popular Name: Retigabine Retigabine

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And 25 More

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 430 0.41 Binding ≤ 10μM
KCNQ3-1-E Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.41 Binding ≤ 10μM
KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.37 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1300 0.37 Functional ≤ 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) 3.08 -2.41 -8.57 4 5 0 76 303.337 6 ↓

Parameters Provided:

annotation.name = KCNQ2_MOUSE
anotation.type = F10
page.format = summary
page.num = 1
rolex-org.lang = ja
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'KCNQ2\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=KCNQ2_MOUSE&filter.purchasability=purchasable

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