UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-chloro-4-hydroxy-N'-[5-(methoxymethyl)furan-2-carbonyl]quinoline-3-carbohydrazide 6-chloro-4-hydroxy-N'-[5-(methox…

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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) 0.73 3.84 -21.88 3 8 0 113 375.768 5 ↓
Hi High (pH 8-9.5) 2.03 3.71 -48.71 2 8 -1 117 374.76 5 ↓

Analogs

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Popular Name: 6-chloro-N'-[5-(ethoxymethyl)furan-2-carbonyl]-4-hydroxy-quinoline-3-carbohydrazide 6-chloro-N'-[5-(ethoxymethyl)fur…

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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) 1.10 4.8 -21.84 3 8 0 113 389.795 6 ↓
Hi High (pH 8-9.5) 2.40 4.67 -48.7 2 8 -1 117 388.787 6 ↓

Analogs

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Popular Name: 6-chloro-4-hydroxy-N'-[5-(isopropoxymethyl)furan-2-carbonyl]quinoline-3-carbohydrazide 6-chloro-4-hydroxy-N'-[5-(isopro…

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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) 1.46 5.56 -21.68 3 8 0 113 403.822 6 ↓
Hi High (pH 8-9.5) 2.76 5.43 -48.86 2 8 -1 117 402.814 6 ↓

Analogs

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Popular Name: 4-hydroxy-N'-[5-(methoxymethyl)furan-2-carbonyl]quinoline-3-carbohydrazide 4-hydroxy-N'-[5-(methoxymethyl)f…

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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) 0.07 3.33 -21.27 3 8 0 113 341.323 5 ↓

Analogs

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Popular Name: N'-[5-(ethoxymethyl)furan-2-carbonyl]-4-hydroxy-quinoline-3-carbohydrazide N'-[5-(ethoxymethyl)furan-2-carb…

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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) 0.45 4.29 -21.27 3 8 0 113 355.35 6 ↓

Analogs

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Popular Name: 4-hydroxy-N'-[5-(isopropoxymethyl)furan-2-carbonyl]quinoline-3-carbohydrazide 4-hydroxy-N'-[5-(isopropoxymethy…

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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) 0.81 5.05 -21.01 3 8 0 113 369.377 6 ↓

Parameters Provided:

ring.id = 508161
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 = 508161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=508161&filter.purchasability=annotated

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