UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36161991
36161991

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Popular Name: 4-[(3S)-3-piperidyl]-1,4-thiazinane 4-[(3S)-3-piperidyl]-1,4-thiazinane

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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) -0.57 -0.82 -52.8 2 4 1 54 219.33 1 ↓

Analogs

36161988
36161988

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Popular Name: 4-[(3R)-3-piperidyl]-1,4-thiazinane 4-[(3R)-3-piperidyl]-1,4-thiazinane

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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) -0.57 -0.84 -51.06 2 4 1 54 219.33 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S,6R)-6-methyl-3-piperidyl]-1,4-thiazinane 4-[(3S,6R)-6-methyl-3-piperidyl]…

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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) 0.11 -0.41 -51.66 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.11 -1.66 -9.6 1 4 0 49 232.349 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S,6S)-6-methyl-3-piperidyl]-1,4-thiazinane 4-[(3S,6S)-6-methyl-3-piperidyl]…

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) 0.11 -0.13 -51.13 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.11 -1.39 -9.56 1 4 0 49 232.349 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R,6R)-6-methyl-3-piperidyl]-1,4-thiazinane 4-[(3R,6R)-6-methyl-3-piperidyl]…

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) 0.11 -0.14 -49.41 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.11 -1.41 -9.41 1 4 0 49 232.349 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R,6S)-6-methyl-3-piperidyl]-1,4-thiazinane 4-[(3R,6S)-6-methyl-3-piperidyl]…

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) 0.11 -0.41 -50.01 2 4 1 54 233.357 1 ↓
Hi High (pH 8-9.5) 0.11 -1.68 -9.35 1 4 0 49 232.349 1 ↓

Parameters Provided:

ring.id = 79440
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 = 79440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=79440&filter.purchasability=annotated

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