UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43484687
43484687

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Popular Name: N-[6-(diethylamino)-3-pyridyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[6-(diethylamino)-3-pyridyl]-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) 2.97 7.52 -11.61 2 6 0 78 336.395 5 ↓
Hi High (pH 8-9.5) 3.43 5.59 -46.77 1 6 -1 81 335.387 5 ↓
Lo Low (pH 4.5-6) 2.97 7.06 -54.3 3 6 0 79 337.403 5 ↓

Analogs

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Popular Name: N-(6-methylsulfanyl-3-pyridyl)-1-oxo-2H-isoquinoline-3-carboxamide N-(6-methylsulfanyl-3-pyridyl)-1…

Find On: PubMed — Wikipedia — Google

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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) 2.71 5.19 -11.14 2 5 0 75 311.366 3 ↓
Hi High (pH 8-9.5) 3.17 3.25 -43.94 1 5 -1 78 310.358 3 ↓

Parameters Provided:

ring.id = 183960
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 = 183960 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=183960&filter.purchasability=annotated

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