UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-(5-bromothiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-bromothiophene-2-carbonyl)-…

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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) 2.00 4.38 -13.22 2 5 0 83 351.181 2 ↓
Hi High (pH 8-9.5) 2.90 2.27 -45.1 1 5 -1 86 350.173 2 ↓

Analogs

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Popular Name: 6-(3-methylthiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(3-methylthiophene-2-carbonyl)…

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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) 1.44 4.33 -14.3 2 5 0 83 286.312 2 ↓
Hi High (pH 8-9.5) 2.35 2.22 -52.55 1 5 -1 86 285.304 2 ↓

Analogs

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Popular Name: 6-(5-methylthiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-methylthiophene-2-carbonyl)…

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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) 1.29 4.56 -14.77 2 5 0 83 286.312 2 ↓
Hi High (pH 8-9.5) 2.19 2.38 -52.63 1 5 -1 86 285.304 2 ↓

Analogs

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Popular Name: 6-(thiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(thiophene-2-carbonyl)-1,4-dih…

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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) 1.07 3.74 -14.98 2 5 0 83 272.285 2 ↓
Hi High (pH 8-9.5) 1.97 1.56 -52.82 1 5 -1 86 271.277 2 ↓

Analogs

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Popular Name: 6-(5-chlorothiophene-2-carbonyl)-1,4-dihydroquinoxaline-2,3-dione 6-(5-chlorothiophene-2-carbonyl)…

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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) 1.87 4.28 -13.35 2 5 0 83 306.73 2 ↓
Hi High (pH 8-9.5) 2.77 2.17 -45.07 1 5 -1 86 305.722 2 ↓

Parameters Provided:

ring.id = 16251
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrct = trackref
iosrcn = bgt
iocnl3 = legacy

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 = 16251 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16251&filter.purchasability=annotated

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