UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5782275
5782275

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Popular Name: Toloxatone Toloxatone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-8-E Monoamine Oxidase A (cluster #8 Of 8), Eukaryotic Eukaryotes 380 0.60 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) 1.53 -1.59 -14.99 1 4 0 49 207.229 2 ↓

Analogs

2011566
2011566

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Popular Name: Toloxatone Toloxatone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-8-E Monoamine Oxidase A (cluster #8 Of 8), Eukaryotic Eukaryotes 380 0.60 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) 1.53 -1.59 -15.12 1 4 0 49 207.229 2 ↓

Analogs

72414052
72414052
5733255
5733255

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Popular Name: 3-[(5Z)-5-benzylidene-2,4-dioxo-thiazolidin-3-yl]propanenitrile 3-[(5Z)-5-benzylidene-2,4-dioxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-8-E Monoamine Oxidase A (cluster #8 Of 8), Eukaryotic Eukaryotes 3490 0.42 Binding ≤ 10μM
AOFB-8-E Monoamine Oxidase B (cluster #8 Of 8), Eukaryotic Eukaryotes 2290 0.44 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) 1.01 2.12 -9.35 0 4 0 63 258.302 3 ↓

Analogs

12341792
12341792
12341793
12341793
1512797
1512797

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Popular Name: 5-Benzylidene-3-methylrhodanine; BRN 0165085; LS-143534; Rhodanine, 5-benzylidene-3-methyl- 5-Benzylidene-3-methylrhodanine;…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-8-E Monoamine Oxidase A (cluster #8 Of 8), Eukaryotic Eukaryotes 520 0.59 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) 1.89 7.3 -7.6 0 2 0 22 235.333 1 ↓

Parameters Provided:

target.name = AOFA-8-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'AOFA-8-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=AOFA-8-E&target.type=B10&filter.purchasability=purchasable

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