UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5272095
5272095
5272105
5272105

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Popular Name: (NE)-N-[(3aS,6aS)-3-allyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-(4-methoxy (NE)-N-[(3aS,6aS)-3-allyl-5,5-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) 1.70 4.52 -19.58 0 6 0 76 380.491 5 ↓
Mid Mid (pH 6-8) 1.70 4.78 -49.04 1 6 1 78 381.499 5 ↓
Mid Mid (pH 6-8) 1.70 5.6 -51.56 1 6 1 78 381.499 5 ↓

Analogs

13655514
13655514
13655516
13655516
13655518
13655518

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Popular Name: (NZ)-N-[(3aS,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-(2-chloro (NZ)-N-[(3aS,6aS)-3-methyl-5,5-d…

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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) 1.75 -5.11 -19.73 0 5 0 67 376.862 2 ↓

Analogs

9049922
9049922
9049927
9049927
9049930
9049930

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Popular Name: (NZ,2R)-N-[(3aS,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-phenyl (NZ,2R)-N-[(3aS,6aS)-3-methyl-5,…

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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) 2.14 5.29 -20.32 0 5 0 67 352.481 3 ↓
Lo Low (pH 4.5-6) 2.14 6.03 -46.07 1 5 1 68 353.489 3 ↓

Analogs

9049922
9049922
9049927
9049927
9049930
9049930

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2S)-N-[(3aS,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-phenyl (NZ,2S)-N-[(3aS,6aS)-3-methyl-5,…

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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) 2.14 4.46 -19.91 0 5 0 67 352.481 3 ↓
Lo Low (pH 4.5-6) 2.14 5.51 -46.19 1 5 1 68 353.489 3 ↓

Parameters Provided:

ring.id = 69630
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 = 69630 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=69630&filter.purchasability=annotated

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