UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-chloro-3-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-carbonyl 7-chloro-3-methyl-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) -0.30 1.34 -10.84 0 8 0 118 279.643 1 ↓

Analogs

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Popular Name: 7-methoxy-1,4-dioxido-3-(2-thienyl)quinoxaline-1,4-diium-2-carbonitrile 7-methoxy-1,4-dioxido-3-(2-thien…

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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) -0.05 5.62 -15.76 0 6 0 84 299.311 2 ↓

Analogs

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Popular Name: 1,4-dioxido-3-(2-thienyl)-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile 1,4-dioxido-3-(2-thienyl)-7-(tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 7800 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 7800 0.31 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) 0.79 7.32 -12.43 0 5 0 75 337.282 2 ↓

Analogs

40952030
40952030

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Popular Name: 6,7-difluoro-3-(4-methoxyphenyl)-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile 6,7-difluoro-3-(4-methoxyphenyl)…

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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 6.55 -10.3 0 6 0 84 329.262 2 ↓

Analogs

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Popular Name: 6,7-difluoro-3-(4-fluorophenyl)-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile 6,7-difluoro-3-(4-fluorophenyl)-…

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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) 0.53 7.32 -9.35 0 5 0 75 317.226 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-1,4-dioxido-3-(2-thienyl)quinoxaline-1,4-diium-2-carbonitrile 7-methyl-1,4-dioxido-3-(2-thieny…

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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 6.98 -15.47 0 5 0 75 283.312 1 ↓

Analogs

42890228
42890228

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Popular Name: 6,7-difluoro-1,4-dioxido-3-(p-tolyl)quinoxaline-1,4-diium-2-carbonitrile 6,7-difluoro-1,4-dioxido-3-(p-to…

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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) 0.82 7.93 -9.73 0 5 0 75 313.263 1 ↓

Analogs

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Popular Name: 6,7-dichloro-3-(2-furyl)-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile 6,7-dichloro-3-(2-furyl)-1,4-dio…

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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) 0.54 6.6 -11.57 0 6 0 88 322.107 1 ↓

Analogs

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Popular Name: 6,7-difluoro-1,4-dioxido-3-[4-(trifluoromethoxy)phenyl]quinoxaline-1,4-diium-2-carbonitrile 6,7-difluoro-1,4-dioxido-3-[4-(t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 9900 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 9900 0.26 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) 1.34 7.05 -9.3 0 6 0 84 383.232 3 ↓

Parameters Provided:

ring.id = 39028
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 = 39028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39028&filter.purchasability=annotated

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