UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-4-acetyl-N-(5-benzyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzoxazine-2- (2S)-4-acetyl-N-(5-benzyl-6,7-di…

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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) 2.84 11.85 -61.2 2 7 1 76 449.556 4 ↓
Hi High (pH 8-9.5) 3.02 10.76 -58.66 1 7 0 82 448.548 4 ↓
Mid Mid (pH 6-8) 2.84 9.45 -24.18 1 7 0 75 448.548 4 ↓

Analogs

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Popular Name: (2R)-4-acetyl-N-(5-benzyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1,4-benzoxazine-2- (2R)-4-acetyl-N-(5-benzyl-6,7-di…

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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) 2.84 11.93 -62.03 2 7 1 76 449.556 4 ↓
Hi High (pH 8-9.5) 3.02 10.84 -58.44 1 7 0 82 448.548 4 ↓
Mid Mid (pH 6-8) 2.84 9.58 -25.06 1 7 0 75 448.548 4 ↓

Parameters Provided:

ring.id = 85055
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 = 85055 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=85055&filter.purchasability=annotated

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