UCSF
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Analogs

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Popular Name: 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 2-(2-Chlorophenyl)-4-methyl-5-(p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CY24B-1-E Cytochrome B-245 Heavy Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1530 0.31 Binding ≤ 10μM
NOX1-1-E NADPH Oxidase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 165 0.37 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 165 0.37 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) 2.54 8.96 -11.68 1 6 0 73 366.808 3 ↓
Lo Low (pH 4.5-6) 2.54 9.14 -42.14 2 6 1 74 367.816 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 4-methyl-2-phenyl-5-(pyridin-3-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CY24B-1-E Cytochrome B-245 Heavy Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4720 0.30 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 373 0.36 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) 1.63 7.8 -15.76 1 6 0 73 332.363 3 ↓
Lo Low (pH 4.5-6) 1.63 8.21 -46.79 2 6 1 74 333.371 3 ↓

Parameters Provided:

annotation.name = CY24B_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
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 'CY24B\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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