UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2150207
2150207

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Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-methyl-3-oxo-N-[2-(2-pyridyl)ethyl]-1,2,5,6,11a,11b-hexahydroindoliz (2S,5S,11aS,11bR)-2-acetamido-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) 0.91 7.51 -22.89 2 8 0 98 445.523 5 ↓
Lo Low (pH 4.5-6) 0.91 7.87 -49.18 3 8 1 100 446.531 5 ↓

Analogs

2091963
2091963

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Popular Name: (2S,5S,11aS,11bR)-2-acetamido-N-(2-cyanoethyl)-3-oxo-N-[2-(2-pyridyl)ethyl]-1,2,5,6,11a,11b-hexahydr (2S,5S,11aS,11bR)-2-acetamido-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) 0.37 8.84 -25.64 2 9 0 122 484.56 7 ↓
Lo Low (pH 4.5-6) 0.37 9.2 -57.74 3 9 1 123 485.568 7 ↓

Parameters Provided:

ring.id = 603640
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 = 603640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=603640&filter.purchasability=annotated

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