UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4942480
4942480

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Popular Name: 1-[(5R)-3-(2-hydroxyphenyl)-5-(m-tolyl)-4,5-dihydropyrazol-1-yl]ethanone 1-[(5R)-3-(2-hydroxyphenyl)-5-(m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABP1-2-E Diamine Oxidase (cluster #2 Of 4), Eukaryotic Eukaryotes 8000 0.32 Binding ≤ 10μM
AOC2-1-E Retina-specific Amine Oxidase, Copper Containing (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
AOC3-2-E Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 5500 0.33 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) 3.29 7.41 -10.8 1 4 0 53 294.354 2 ↓

Analogs

4942480
4942480

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Popular Name: 1-[(5S)-3-(2-hydroxyphenyl)-5-(m-tolyl)-4,5-dihydropyrazol-1-yl]ethanone 1-[(5S)-3-(2-hydroxyphenyl)-5-(m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABP1-2-E Diamine Oxidase (cluster #2 Of 4), Eukaryotic Eukaryotes 8000 0.32 Binding ≤ 10μM
AOC2-1-E Retina-specific Amine Oxidase, Copper Containing (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
AOC3-2-E Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 5500 0.33 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) 3.29 7.43 -10.56 1 4 0 53 294.354 2 ↓

Analogs

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Popular Name: 2-(4-pyrrol-1-ylphenyl)acetohydrazide 2-(4-pyrrol-1-ylphenyl)acetohydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOC2-1-E Retina-specific Amine Oxidase, Copper Containing (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
AOC3-2-E Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.55 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) 0.03 4.87 -14.79 3 4 0 60 215.256 3 ↓

Parameters Provided:

annotation.name = AOC3_BOVIN
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 'AOC3\\_BOVIN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=AOC3_BOVIN&filter.purchasability=purchasable

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