UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-benzyl-N-[(E)-(2-methoxyphenyl)methyleneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-(2-methoxyphenyl…

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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 83 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 83 0.35 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 83 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) 5.36 11.18 -13.98 1 5 0 59 368.44 6 ↓

Analogs

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Popular Name: 3-benzyl-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-1-(4-methoxyphen…

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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 89 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 89 0.34 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 89 0.34 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) 5.85 11.3 -13.63 1 5 0 59 382.467 6 ↓

Analogs

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Popular Name: 3-benzyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-1-(3,4,5-trimeth…

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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 29 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 29 0.32 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 29 0.32 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) 5.43 11.14 -16.63 1 7 0 78 442.519 8 ↓

Analogs

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Popular Name: 3-benzyl-N-[(E)-(4-chlorophenyl)methyleneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-(4-chlorophenyl)…

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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 76 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 76 0.37 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 76 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) 6.03 12.06 -12.25 1 4 0 50 372.859 5 ↓

Analogs

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Popular Name: 3-benzyl-N-[(E)-(2-chlorophenyl)methyleneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-(2-chlorophenyl)…

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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 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 5.8 0.43 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 5.8 0.43 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) 5.98 12.24 -13.47 1 4 0 50 372.859 5 ↓

Analogs

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Popular Name: 3-benzyl-N-[(E)-1-phenylethylideneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-1-phenylethylide…

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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 79 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 79 0.37 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 79 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) 5.80 12 -13.04 1 4 0 50 352.441 5 ↓

Analogs

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Popular Name: 4-[(E)-N-[(3-benzylquinoxalin-2-yl)amino]-C-methyl-carbonimidoyl]phenol 4-[(E)-N-[(3-benzylquinoxalin-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 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 2.8 0.43 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 2.8 0.43 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) 5.32 9.16 -14.35 2 5 0 70 368.44 5 ↓

Analogs

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Popular Name: 3-benzyl-N-[(E)-1-(4-nitrophenyl)ethylideneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-1-(4-nitrophenyl…

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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 680 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 680 0.29 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 680 0.29 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) 5.76 12.71 -15.72 1 7 0 96 397.438 6 ↓

Analogs

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Popular Name: 4-[(E)-[(3-benzylquinoxalin-2-yl)hydrazono]methyl]phenol 4-[(E)-[(3-benzylquinoxalin-2-yl…

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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 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 3.4 0.44 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 3.4 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) 4.87 8.7 -14.05 2 5 0 70 354.413 5 ↓

Analogs

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Popular Name: 3-benzyl-N-[(E)-(4-dimethylaminophenyl)methyleneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-(4-dimethylamino…

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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 83 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 83 0.34 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 83 0.34 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) 5.45 11.97 -13.3 1 5 0 53 381.483 6 ↓

Analogs

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Popular Name: 3-benzyl-N-[(E)-(4-nitrophenyl)methyleneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-(4-nitrophenyl)m…

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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 9 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 8.8 0.39 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 8.8 0.39 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) 5.31 12.25 -16.2 1 7 0 96 383.411 6 ↓

Analogs

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Popular Name: 3-benzyl-N-[(E)-(3-bromophenyl)methyleneamino]quinoxalin-2-amine 3-benzyl-N-[(E)-(3-bromophenyl)m…

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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 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 9.8 0.42 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 9.8 0.42 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) 6.13 12.16 -11.05 1 4 0 50 417.31 5 ↓

Parameters Provided:

ring.id = 366313
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 = 366313 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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