UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36160986
36160986
36161002
36161002

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Popular Name: [4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-ethyl-4-piperidyl]methanamine [4-(1,1-dioxo-1,4-thiazinan-4-yl…

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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) -0.72 0.22 -129.15 4 5 2 69 277.434 3 ↓
Hi High (pH 8-9.5) -0.72 -0.64 -47.47 3 5 1 68 276.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-propyl-4-piperidyl]methanamine [4-(1,1-dioxo-1,4-thiazinan-4-yl…

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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) -0.22 0.96 -130.81 4 5 2 69 291.461 4 ↓
Hi High (pH 8-9.5) -0.22 0.11 -48.25 3 5 1 68 290.453 4 ↓

Analogs

36161002
36161002
36160806
36160806

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-methyl-4-piperidyl]methanamine [4-(1,1-dioxo-1,4-thiazinan-4-yl…

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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) -1.10 -0.44 -128.17 4 5 2 69 263.407 2 ↓
Hi High (pH 8-9.5) -1.10 -1.3 -48.45 3 5 1 68 262.399 2 ↓

Analogs

36160806
36160806
36160986
36160986

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(1,1-dioxo-1,4-thiazinan-4-yl)-1-isopropyl-4-piperidyl]methanamine [4-(1,1-dioxo-1,4-thiazinan-4-yl…

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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) -0.43 0.74 -128.98 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.43 -0.11 -46 3 5 1 68 290.453 3 ↓

Parameters Provided:

ring.id = 78416
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 = 78416 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78416&filter.purchasability=annotated

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