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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-HYDROXYQUINOLIN-2(1H)-ONE 3-HYDROXYQUINOLIN-2(1H)-ONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
OXDD-1-E D-aspartate Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 855 0.71 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) 0.87 2.55 -51.65 1 3 -1 56 160.152 0 ↓
Lo Low (pH 4.5-6) 0.87 1.77 -7.23 2 3 0 53 161.16 0 ↓

Analogs

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Popular Name: 5-chloro-6-fluoro-3-hydroxy-1H-1,8-naphthyridin-2-one 5-chloro-6-fluoro-3-hydroxy-1H-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.85 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) 1.64 2.14 -41.13 1 4 -1 69 213.575 0 ↓
Hi High (pH 8-9.5) 2.09 0.07 -119.06 0 4 -2 72 212.567 0 ↓
Mid Mid (pH 6-8) 1.64 1.36 -5.04 2 4 0 66 214.583 0 ↓

Analogs

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Popular Name: 3-hydroxy-1H-1,8-naphthyridin-2-one 3-hydroxy-1H-1,8-naphthyridin-2-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.94 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) 0.72 0.78 -9.4 2 4 0 66 162.148 0 ↓
Hi High (pH 8-9.5) 1.18 -0.3 -44.6 1 4 -1 69 161.14 0 ↓
Hi High (pH 8-9.5) 0.72 1.63 -49.92 1 4 -1 69 161.14 0 ↓

Analogs

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Popular Name: 3-Hydroxy-5-methylquinolin-2(1H)-one 3-Hydroxy-5-methylquinolin-2(1H)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.84 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) 1.57 2.29 -7.1 2 3 0 53 175.187 0 ↓

Analogs

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Popular Name: benzo[d]isoxazol-3-ol benzo[d]isoxazol-3-ol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 1880 0.80 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 0.28 -49.78 0 3 -1 49 134.114 0 ↓

Analogs

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Popular Name: 6-chlorobenzo[d]isoxazol-3-ol 6-chlorobenzo[d]isoxazol-3-ol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 507 0.80 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) 2.29 0.78 -42.66 0 3 -1 49 168.559 0 ↓

Analogs

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Popular Name: 5-Bromobenzo[d]isoxazol-3(2H)-one 5-Bromobenzo[d]isoxazol-3(2H)-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 599 0.79 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) 2.42 0.89 -44.53 0 3 -1 49 213.01 0 ↓

Analogs

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Popular Name: 6-Methylbenzo[d]isoxazol-3(2H)-one 6-Methylbenzo[d]isoxazol-3(2H)-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 269 0.84 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) 2.06 0.94 -49.57 0 3 -1 49 148.141 0 ↓

Analogs

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Popular Name: 5-Nitrobenzo[d]isoxazol-3-ol 5-Nitrobenzo[d]isoxazol-3-ol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2950 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) 1.57 0.99 -42.34 0 6 -1 95 179.111 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Fluorobenzo[d]isoxazol-3(2H)-one 6-Fluorobenzo[d]isoxazol-3(2H)-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 444 0.81 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) 1.77 0.34 -41.99 0 3 -1 49 152.104 0 ↓

Analogs

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Popular Name: 6-methoxy-2,3-dihydro-1,2-benzoxazol-3-one 6-methoxy-2,3-dihydro-1,2-benzox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2570 0.65 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) 1.67 -1.22 -9.12 1 4 0 55 165.148 1 ↓
Ref Reference (pH 7) 1.67 -0.44 -47.21 0 4 -1 58 164.14 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Fluorobenzo[d]isoxazol-3(2H)-one 4-Fluorobenzo[d]isoxazol-3(2H)-one

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 7820 0.65 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) 1.75 0.33 -52.23 0 3 -1 49 152.104 0 ↓

Analogs

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Popular Name: Indole-2-carboxylic acid Indole-2-carboxylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 745 0.71 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) 1.97 4.99 -46.52 1 3 -1 56 160.152 1 ↓

Analogs

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Popular Name: 3-Hydroxy-8-methylquinolin-2(1H)-one 3-Hydroxy-8-methylquinolin-2(1H)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 38 0.80 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) 1.27 2.57 -7.08 2 3 0 53 175.187 0 ↓

Analogs

39121542
39121542
39296039
39296039

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Popular Name: 3-Hydroxy-1-methylquinolin-2(1H)-one 3-Hydroxy-1-methylquinolin-2(1H)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 3260 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) 1.38 3.38 -12.72 1 3 0 42 175.187 0 ↓

Analogs

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Popular Name: 3-Hydroxy-6-methylquinolin-2(1H)-one 3-Hydroxy-6-methylquinolin-2(1H)…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 2750 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) 1.29 3.22 -51.71 1 3 -1 56 174.179 0 ↓

Analogs

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Popular Name: 3-Hydroxy-7-methylquinolin-2(1H)-one 3-Hydroxy-7-methylquinolin-2(1H)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-1-E D-amino-acid Oxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 197 0.72 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) 1.29 2.43 -6.93 2 3 0 53 175.187 0 ↓

Parameters Provided:

target.name = OXDA-1-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 'OXDA-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=OXDA-1-E&target.type=B10&filter.purchasability=purchasable

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