UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-hydroxy-7-nitro-6-(1,2,4-triazol-1-yl)-1H-quinoxaline-2,3-dione 4-hydroxy-7-nitro-6-(1,2,4-triaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 180 0.45 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 180 0.45 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 180 0.45 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 180 0.45 Binding ≤ 1μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 180 0.45 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 180 0.45 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 180 0.45 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 180 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) -3.15 5.02 -50.87 1 11 -1 161 289.187 2 ↓

Analogs

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Popular Name: 4-hydroxy-6-(4-methylimidazol-1-yl)-7-nitro-1H-quinoxaline-2,3-dione 4-hydroxy-6-(4-methylimidazol-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 50 0.46 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 50 0.46 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 50 0.46 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 50 0.46 Binding ≤ 1μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 50 0.46 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 50 0.46 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 50 0.46 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 50 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) -2.40 4.72 -51.04 1 10 -1 149 302.226 2 ↓
Lo Low (pH 4.5-6) -2.40 5.73 -80.94 3 10 1 148 304.242 2 ↓

Analogs

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Popular Name: 1-allyloxy-4-oxido-3-(p-tolyl)quinoxalin-4-ium-2-one 1-allyloxy-4-oxido-3-(p-tolyl)qu…

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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) 0.90 9.87 -17.14 0 5 0 60 308.337 4 ↓
Mid Mid (pH 6-8) 0.90 9.09 -27.3 1 5 1 57 309.345 4 ↓

Analogs

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Popular Name: 3-amino-7-methoxy-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile 3-amino-7-methoxy-1,4-dioxido-qu…

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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) -2.66 2.04 -36.81 3 7 1 107 233.207 1 ↓

Analogs

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Popular Name: N'-(4-chlorobenzoyl)-3-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-carbohydrazide N'-(4-chlorobenzoyl)-3-methyl-1,…

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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) -1.17 6.27 -18.12 2 8 0 109 372.768 3 ↓

Analogs

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Popular Name: 3-methyl-1,4-dioxido-N'-(thiophene-2-carbonyl)quinoxaline-1,4-diium-2-carbohydrazide 3-methyl-1,4-dioxido-N'-(thiophe…

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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) -1.95 4.76 -18.59 2 8 0 109 344.352 3 ↓

Analogs

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Popular Name: N'-benzoyl-3-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-carbohydrazide N'-benzoyl-3-methyl-1,4-dioxido-…

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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) -1.85 5.75 -19.16 2 8 0 109 338.323 3 ↓

Analogs

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Popular Name: 3-(4-bromophenyl)-1-hydroxy-4-oxido-quinoxalin-4-ium-2-one 3-(4-bromophenyl)-1-hydroxy-4-ox…

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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) 0.34 7.17 -57.63 0 5 -1 74 332.133 1 ↓

Analogs

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Popular Name: 3-(2,4-dimethoxyphenyl)-1-hydroxy-4-oxido-quinoxalin-4-ium-2-one 3-(2,4-dimethoxyphenyl)-1-hydrox…

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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) -0.43 6.08 -65.12 0 7 -1 93 313.289 3 ↓

Analogs

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Popular Name: 3-(3-bromophenyl)-1-hydroxy-4-oxido-quinoxalin-4-ium-2-one 3-(3-bromophenyl)-1-hydroxy-4-ox…

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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) 0.31 7.16 -58.37 0 5 -1 74 332.133 1 ↓

Analogs

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Popular Name: 1-hydroxy-4-oxido-3-(4-propoxyphenyl)quinoxalin-4-ium-2-one 1-hydroxy-4-oxido-3-(4-propoxyph…

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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) 0.46 7.58 -60.8 0 6 -1 83 311.317 4 ↓

Analogs

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Popular Name: 1-hydroxy-4-oxido-3-[3-(trifluoromethyl)phenyl]quinoxalin-4-ium-2-one 1-hydroxy-4-oxido-3-[3-(trifluor…

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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) 0.40 7.55 -57.55 0 5 -1 74 321.234 2 ↓

Analogs

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Popular Name: 3-(2,5-dimethoxyphenyl)-1-hydroxy-4-oxido-quinoxalin-4-ium-2-one 3-(2,5-dimethoxyphenyl)-1-hydrox…

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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) -0.43 6.07 -70.33 0 7 -1 93 313.289 3 ↓

Analogs

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Popular Name: 1-hydroxy-3-(4-iodophenyl)-4-oxido-quinoxalin-4-ium-2-one 1-hydroxy-3-(4-iodophenyl)-4-oxi…

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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) 0.61 7.64 -57.54 0 5 -1 74 379.133 1 ↓

Analogs

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Popular Name: 7-chloro-3-[4-(4-nitrophenyl)piperazin-1-yl]-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile 7-chloro-3-[4-(4-nitrophenyl)pip…

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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) 0.13 11.69 -15.81 0 10 0 127 426.82 3 ↓
Mid Mid (pH 6-8) 0.13 10.93 -52.13 1 10 1 124 427.828 3 ↓

Analogs

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Popular Name: 6,7-dichloro-3-methyl-1,4-dioxido-N-phenethyl-quinoxaline-1,4-diium-2-carboxamide 6,7-dichloro-3-methyl-1,4-dioxid…

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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) 0.42 8.87 -10.57 1 6 0 80 392.242 4 ↓
Mid Mid (pH 6-8) 0.42 8.12 -31.06 2 6 1 77 393.25 4 ↓

Analogs

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Popular Name: 7-fluoro-3-methyl-1,4-dioxido-N-phenethyl-quinoxaline-1,4-diium-2-carboxamide 7-fluoro-3-methyl-1,4-dioxido-N-…

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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) -0.70 7.96 -12.4 1 6 0 80 341.342 4 ↓

Analogs

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Popular Name: 6,7-difluoro-3-methyl-1,4-dioxido-N-phenethyl-quinoxaline-1,4-diium-2-carboxamide 6,7-difluoro-3-methyl-1,4-dioxid…

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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) -0.60 8.02 -11.16 1 6 0 80 359.332 4 ↓

Analogs

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Popular Name: 7-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-carboxamide 7-chloro-N-[2-(4-methoxyphenyl)e…

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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) -0.12 7.71 -14.02 1 7 0 89 387.823 5 ↓

Analogs

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Popular Name: 6,7-dichloro-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-carboxamide 6,7-dichloro-N-[2-(4-methoxyphen…

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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) 0.48 8.17 -12.38 1 7 0 89 422.268 5 ↓
Mid Mid (pH 6-8) 0.48 7.42 -33.13 2 7 1 86 423.276 5 ↓

Analogs

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Popular Name: 1-hydroxy-4-oxido-3-phenyl-quinoxalin-4-ium-2-one 1-hydroxy-4-oxido-3-phenyl-quino…

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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) -0.47 6.54 -62.5 0 5 -1 74 253.237 1 ↓

Analogs

31772428
31772428

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Popular Name: 1-hydroxy-4-oxido-quinoxalin-4-ium-2-one 1-hydroxy-4-oxido-quinoxalin-4-i…

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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) -2.39 2.94 -56.22 0 5 -1 74 177.139 0 ↓

Analogs

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Popular Name: methyl methyl

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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 3.51 -16.27 1 8 0 107 266.209 3 ↓
Mid Mid (pH 6-8) -3.34 3.82 -28.06 1 8 1 96 267.217 3 ↓
Mid Mid (pH 6-8) -3.34 4.88 -26.95 0 8 0 99 266.209 3 ↓

Parameters Provided:

ring.id = 11597
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 = 11597 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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