UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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: 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: 5-methyl-1H-pyrazole-3-carboxylic acid 5-methyl-1H-pyrazole-3-carboxyli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.94 Binding ≤ 10μM
OXDA-2-E D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 910 0.94 Binding ≤ 10μM
HCAR2-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.99 Functional ≤ 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) 0.35 1.16 -43.14 1 4 -1 69 125.107 1 ↓

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: 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: 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: 4H-furo[3,2-b]pyrrole-5-carboxylic acid 4H-furo[3,2-b]pyrrole-5-carboxyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-2-E D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 9 1.02 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) 1.09 2.06 -47.92 1 4 -1 69 150.113 1 ↓

Analogs

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Popular Name: 3-Hydroxy-6-methylquinolin-2(1H)-one 3-Hydroxy-6-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 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-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: 4H-Pyrrolo[2,3-d]thiazole-5-carboxylic acid 4H-Pyrrolo[2,3-d]thiazole-5-carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-2-E D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 516 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) 1.20 3.33 -46.7 1 4 -1 69 167.169 1 ↓

Analogs

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Popular Name: 6H-thieno[2,3-b]pyrrole-5-carboxylic acid 6H-thieno[2,3-b]pyrrole-5-carbox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-2-E D-amino-acid Oxidase (cluster #2 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) 1.73 3.12 -47.34 1 3 -1 56 166.181 1 ↓

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 ↓

Analogs

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Popular Name: 4H-thieno[3,2-b]pyrrole-5-carboxylic acid 4H-thieno[3,2-b]pyrrole-5-carbox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-2-E D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 6 1.05 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) 1.73 3.06 -47.71 1 3 -1 56 166.181 1 ↓

Analogs

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Popular Name: 4,5-Dichloro-furan-2-carboxylic acid 4,5-Dichloro-furan-2-carboxylic …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXDA-2-E D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic Eukaryotes 343 0.91 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) 2.17 4.61 -39.07 0 3 -1 53 179.966 1 ↓

Parameters Provided:

annotation.name = OXDA_HUMAN
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 'OXDA\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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