UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) -0.01 2.62 -49.51 2 3 1 37 245.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.01 2.64 -52.98 2 3 1 37 245.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.35 2.17 -49.73 2 3 1 37 231.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.35 2.1 -49.85 2 3 1 37 231.385 2 ↓

Analogs

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

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) 0.55 3.18 -48.44 2 3 1 37 259.439 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.55 3.3 -47.16 2 3 1 37 259.439 4 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrct = adnet
iosrcn = adwords
iocnl1 = google_adsense

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 = 293705 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=293705&filter.purchasability=annotated

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