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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2-phenyl-5H-[1,2,4]triazolo[5,1-c]quinoxalin-4-one 8-chloro-2-phenyl-5H-[1,2,4]tria…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2400 0.37 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 163 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 163 0.45 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2400 0.37 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 163 0.45 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) 3.14 7.43 -14.08 1 5 0 63 296.717 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-c]quinoxalin-4-one 8-chloro-2-(4-methoxyphenyl)-5H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 26 0.46 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.53 Functional ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Functional ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Functional ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Functional ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3.29 0.52 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 25.8 0.46 Binding ≤ 1μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 5.4 0.50 Binding ≤ 1μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 5.4 0.50 Binding ≤ 1μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 5.4 0.50 Binding ≤ 1μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 5.4 0.50 Binding ≤ 1μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 5.4 0.50 Binding ≤ 1μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 5.4 0.50 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3.29 0.52 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1060 0.36 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 25.8 0.46 Binding ≤ 10μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 5.4 0.50 Binding ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 5.4 0.50 Binding ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 5.4 0.50 Binding ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 5.4 0.50 Binding ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 5.4 0.50 Binding ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 5.4 0.50 Binding ≤ 10μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 1.8 0.53 Functional ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 1.8 0.53 Functional ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 1.8 0.53 Functional ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 1.8 0.53 Functional ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 1.8 0.53 Functional ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 1.8 0.53 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) 3.19 6.73 -13.99 1 6 0 72 326.743 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-5H-[1,2,4]triazolo[5,1-c]quinoxalin-4-one 2-phenyl-5H-[1,2,4]triazolo[5,1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 268 0.46 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 396 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 268 0.46 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 396 0.45 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 268 0.46 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 396 0.45 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) 2.48 6.92 -15.4 1 5 0 63 262.272 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-c]quinoxalin-4-one 2-(4-methoxyphenyl)-5H-[1,2,4]tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 2 0.55 Functional ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.55 Functional ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.55 Functional ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.55 Functional ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.55 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.1 0.55 Binding ≤ 1μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 87.8 0.45 Binding ≤ 1μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 87.8 0.45 Binding ≤ 1μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 87.8 0.45 Binding ≤ 1μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 87.8 0.45 Binding ≤ 1μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 87.8 0.45 Binding ≤ 1μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 87.8 0.45 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.1 0.55 Binding ≤ 10μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 87.8 0.45 Binding ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 87.8 0.45 Binding ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 87.8 0.45 Binding ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 87.8 0.45 Binding ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 87.8 0.45 Binding ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 87.8 0.45 Binding ≤ 10μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 1.8 0.56 Functional ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 1.8 0.56 Functional ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 1.8 0.56 Functional ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 1.8 0.56 Functional ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 1.8 0.56 Functional ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 1.8 0.56 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) 2.54 6.22 -15.15 1 6 0 72 292.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-2-phenyl-5H-[1,2,4]triazolo[5,1-c]quinoxalin-4-one 8-methyl-2-phenyl-5H-[1,2,4]tria…

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 525 0.42 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 111 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 525 0.42 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 111 0.46 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 525 0.42 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 111 0.46 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) 2.91 7.58 -14.86 1 5 0 63 276.299 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxyphenyl)-8-methyl-5H-[1,2,4]triazolo[5,1-c]quinoxalin-4-one 2-(4-methoxyphenyl)-8-methyl-5H-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 2.86 0.52 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.5 0.52 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1440 0.36 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 2.86 0.52 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.5 0.52 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) 2.96 6.88 -14.62 1 6 0 72 306.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-5-methyl-2-phenyl-[1,2,4]triazolo[5,1-c]quinoxalin-4-one 8-chloro-5-methyl-2-phenyl-[1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.65 9.15 -15.28 0 5 0 52 310.744 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-phenyl-[1,2,4]triazolo[5,1-c]quinoxalin-4-one 5-methyl-2-phenyl-[1,2,4]triazol…

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1080 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 1080 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) 3.00 8.64 -16.84 0 5 0 52 276.299 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,8-dimethyl-2-phenyl-[1,2,4]triazolo[5,1-c]quinoxalin-4-one 5,8-dimethyl-2-phenyl-[1,2,4]tri…

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 508 0.40 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 308 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 508 0.40 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 308 0.41 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 508 0.40 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 308 0.41 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) 3.42 9.33 -16.18 0 5 0 52 290.326 1 ↓

Parameters Provided:

ring.id = 223717
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 = 223717 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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