UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-4-[(4R)-azepan-4-yl]-3-methyl-thiomorpholine (3R)-4-[(4R)-azepan-4-yl]-3-meth…

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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) 1.15 3.99 -41.87 2 2 1 20 215.386 1 ↓
Lo Low (pH 4.5-6) 1.15 5.93 -102.93 3 2 2 21 216.394 1 ↓

Analogs

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Popular Name: (3S)-4-[(4R)-azepan-4-yl]-3-methyl-thiomorpholine (3S)-4-[(4R)-azepan-4-yl]-3-meth…

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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) 1.15 3.96 -41.57 2 2 1 20 215.386 1 ↓
Lo Low (pH 4.5-6) 1.15 5.9 -102.38 3 2 2 21 216.394 1 ↓

Analogs

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Popular Name: (2S,6R)-4-[(4R)-azepan-4-yl]-2,6-dimethyl-thiomorpholine (2S,6R)-4-[(4R)-azepan-4-yl]-2,6…

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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) 1.55 4.9 -41.82 2 2 1 20 229.413 1 ↓
Lo Low (pH 4.5-6) 1.55 6.88 -105.49 3 2 2 21 230.421 1 ↓

Analogs

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Popular Name: (2S,6S)-4-[(4R)-azepan-4-yl]-2,6-dimethyl-thiomorpholine (2S,6S)-4-[(4R)-azepan-4-yl]-2,6…

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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) 1.55 5.37 -41.38 2 2 1 20 229.413 1 ↓
Lo Low (pH 4.5-6) 1.55 6.94 -104.79 3 2 2 21 230.421 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-4-[(4R)-azepan-4-yl]-2,6-dimethyl-thiomorpholine (2R,6R)-4-[(4R)-azepan-4-yl]-2,6…

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) 1.55 5.36 -41.58 2 2 1 20 229.413 1 ↓
Lo Low (pH 4.5-6) 1.55 6.94 -104.83 3 2 2 21 230.421 1 ↓

Parameters Provided:

ring.id = 445527
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 = 445527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=445527&filter.purchasability=annotated

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