UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-methyl-4-[(3R)-3-piperidyl]thiomorpholine (3R)-3-methyl-4-[(3R)-3-piperidy…

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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) 0.88 1.96 -1.76 1 2 0 15 200.351 1 ↓
Mid Mid (pH 6-8) 0.88 3.27 -41.91 2 2 1 20 201.359 1 ↓
Lo Low (pH 4.5-6) 0.88 3.88 -31.61 2 2 1 16 201.359 1 ↓

Analogs

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Popular Name: (3S)-3-methyl-4-[(3R)-3-piperidyl]thiomorpholine (3S)-3-methyl-4-[(3R)-3-piperidy…

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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) 0.88 1.93 -1.74 1 2 0 15 200.351 1 ↓
Mid Mid (pH 6-8) 0.88 3.27 -41.29 2 2 1 20 201.359 1 ↓
Lo Low (pH 4.5-6) 0.88 3.84 -31.48 2 2 1 16 201.359 1 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-4-[(3R)-3-piperidyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[(3R)-3-p…

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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) 1.28 2.88 -1.87 1 2 0 15 214.378 1 ↓
Mid Mid (pH 6-8) 1.28 4.2 -41.56 2 2 1 20 215.386 1 ↓
Lo Low (pH 4.5-6) 1.28 5.07 -33.13 2 2 1 16 215.386 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-4-[(3R)-3-piperidyl]thiomorpholine (2S,6S)-2,6-dimethyl-4-[(3R)-3-p…

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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) 1.28 3.36 -1.61 1 2 0 15 214.378 1 ↓
Mid Mid (pH 6-8) 1.28 4.68 -41.27 2 2 1 20 215.386 1 ↓
Lo Low (pH 4.5-6) 1.28 5.14 -32.36 2 2 1 16 215.386 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-4-[(3R)-3-piperidyl]thiomorpholine (2R,6R)-2,6-dimethyl-4-[(3R)-3-p…

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) 1.28 3.34 -1.66 1 2 0 15 214.378 1 ↓
Mid Mid (pH 6-8) 1.28 4.66 -41.31 2 2 1 20 215.386 1 ↓
Lo Low (pH 4.5-6) 1.28 6.46 -111.52 3 2 2 21 216.394 1 ↓

Parameters Provided:

ring.id = 445336
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 = 445336 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=445336&filter.purchasability=annotated

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