UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-(3,5-dinitrobenzoyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carbohydrazide N'-(3,5-dinitrobenzoyl)-1-ethyl-…

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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) 0.98 6.34 -52.16 2 13 -1 195 440.348 6 ↓

Analogs

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Popular Name: N'-(3-chlorobenzoyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carbohydrazide N'-(3-chlorobenzoyl)-1-ethyl-2-h…

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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) 1.79 7.47 -55.51 2 7 -1 103 384.799 4 ↓

Analogs

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Popular Name: 1-ethyl-2-hydroxy-N'-(3-nitrobenzoyl)-4-oxo-quinoline-3-carbohydrazide 1-ethyl-2-hydroxy-N'-(3-nitroben…

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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 5.67 -58.79 2 10 -1 149 395.351 5 ↓

Analogs

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Popular Name: 1-ethyl-4-hydroxy-N'-({2-nitrophenyl}carbonyl)-2-oxo-1,2-dihydroquinoline-3-carbohydrazide 1-ethyl-4-hydroxy-N'-({2-nitroph…

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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) 1.05 6.4 -69.79 2 10 -1 149 395.351 5 ↓

Analogs

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Popular Name: N'-(4-cyanobenzoyl)-4-oxo-1H-quinoline-3-carbohydrazide N'-(4-cyanobenzoyl)-4-oxo-1H-qui…

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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) 0.38 5.78 -21.65 3 7 0 115 332.319 3 ↓

Parameters Provided:

ring.id = 4646
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 = 4646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4646&filter.purchasability=annotated

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