UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,4S)-2-(8-quinolyl)-1,3-thiazinane-4-carboxylic (2R,4S)-2-(8-quinolyl)-1,3-thiaz…

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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) 0.06 6.34 -49.4 1 4 -1 65 273.337 2 ↓
Mid Mid (pH 6-8) 0.06 7.45 -27.99 2 4 0 70 274.345 2 ↓
Lo Low (pH 4.5-6) 0.06 6.72 -56.12 2 4 0 66 274.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(8-quinolyl)-1,3-thiazinane-4-carboxylic (2S,4S)-2-(8-quinolyl)-1,3-thiaz…

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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) 0.06 6.12 -52.72 1 4 -1 65 273.337 2 ↓
Mid Mid (pH 6-8) 0.06 7.36 -36.64 2 4 0 70 274.345 2 ↓
Lo Low (pH 4.5-6) 0.06 6.41 -43.52 2 4 0 66 274.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(8-quinolyl)-1,3-thiazinane-4-carboxylic (2R,4R)-2-(8-quinolyl)-1,3-thiaz…

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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) 0.06 5.86 -55.35 1 4 -1 65 273.337 2 ↓
Mid Mid (pH 6-8) 0.06 7.04 -39.15 2 4 0 70 274.345 2 ↓
Lo Low (pH 4.5-6) 0.06 6.24 -44.89 2 4 0 66 274.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-(8-quinolyl)-1,3-thiazinane-4-carboxylic (2S,4R)-2-(8-quinolyl)-1,3-thiaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.06 6.5 -49.4 1 4 -1 65 273.337 2 ↓
Mid Mid (pH 6-8) 0.06 7.75 -28.51 2 4 0 70 274.345 2 ↓
Lo Low (pH 4.5-6) 0.06 6.81 -56.32 2 4 0 66 274.345 2 ↓

Parameters Provided:

ring.id = 358785
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 = 358785 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=358785&filter.purchasability=annotated

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