UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-(4-methoxyphenyl)-[1,2,4]tria…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 6.2 0.40 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 6.2 0.40 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) 5.23 11.82 -20.09 0 6 0 69 380.407 4 ↓

Analogs

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Popular Name: [1-(4-dimethylaminophenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-(4-dimethylaminophenyl)-[1,2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 2.7 0.40 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 2.7 0.40 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) 5.28 12.93 -20.46 0 6 0 63 393.45 4 ↓

Analogs

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Popular Name: [1-[3-bromo-4-(dimethylamino)phenyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-[3-bromo-4-(dimethylamino)phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 9.6 0.36 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 9.6 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) 6.02 14.3 -19.25 0 6 0 63 472.346 4 ↓

Analogs

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Popular Name: [1-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-(4-nitrophenyl)-[1,2,4]triazo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 22 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 22 0.36 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 22 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) 5.14 13.23 -19.02 0 8 0 106 395.378 4 ↓

Analogs

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Popular Name: [1-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-(2-chlorophenyl)-[1,2,4]triaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 88 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 88 0.35 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 88 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) 5.81 12.81 -22.27 0 5 0 60 384.826 3 ↓

Parameters Provided:

ring.id = 366711
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 = 366711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=366711&filter.purchasability=annotated

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