UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(3-chloro-5-methyl-2-pyridyl)isoquinoline 5-(3-chloro-5-methyl-2-pyridyl)i…

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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) 3.71 7.98 -8.25 0 2 0 26 254.72 1 ↓

Analogs

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Popular Name: N'-(2,3-dichlorobenzylidene)-4-nitro-1-methyl-1H-pyrazole-3-carbohydrazide N'-(2,3-dichlorobenzylidene)-4-n…

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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) 2.46 8.91 -44.83 1 3 1 30 264.352 3 ↓
Mid Mid (pH 6-8) 2.46 6.43 -8.62 0 3 0 29 263.344 3 ↓

Analogs

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Popular Name: [2-(5-isoquinolyl)-4-pyridyl]methanol [2-(5-isoquinolyl)-4-pyridyl]met…

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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) 1.94 4.35 -11.19 1 3 0 46 236.274 2 ↓

Parameters Provided:

ring.id = 402301
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 = 402301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=402301&filter.purchasability=annotated

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