UCSF
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Analogs

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Popular Name: (3R)-4-[(3R)-azepan-3-yl]-3-methyl-thiomorpholine (3R)-4-[(3R)-azepan-3-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) 1.39 2.56 -1.68 1 2 0 15 214.378 1 ↓
Mid Mid (pH 6-8) 1.39 3.81 -41.39 2 2 1 20 215.386 1 ↓
Mid Mid (pH 6-8) 1.39 4.49 -32.44 2 2 1 16 215.386 1 ↓

Analogs

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Popular Name: (3S)-4-[(3R)-azepan-3-yl]-3-methyl-thiomorpholine (3S)-4-[(3R)-azepan-3-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) 1.39 2.49 -1.63 1 2 0 15 214.378 1 ↓
Mid Mid (pH 6-8) 1.39 4.44 -32.26 2 2 1 16 215.386 1 ↓
Mid Mid (pH 6-8) 1.39 3.76 -40.69 2 2 1 20 215.386 1 ↓

Analogs

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Popular Name: (2S,6R)-4-[(3R)-azepan-3-yl]-2,6-dimethyl-thiomorpholine (2S,6R)-4-[(3R)-azepan-3-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) 1.78 4.7 -41.04 2 2 1 20 229.413 1 ↓
Hi High (pH 8-9.5) 1.78 3.43 -1.73 1 2 0 15 228.405 1 ↓
Lo Low (pH 4.5-6) 1.78 5.42 -34.19 2 2 1 16 229.413 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-4-[(3R)-azepan-3-yl]-2,6-dimethyl-thiomorpholine (2S,6S)-4-[(3R)-azepan-3-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) 1.78 5.19 -40.81 2 2 1 20 229.413 1 ↓
Hi High (pH 8-9.5) 1.78 3.91 -1.47 1 2 0 15 228.405 1 ↓
Lo Low (pH 4.5-6) 1.78 6.75 -112.93 3 2 2 21 230.421 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-4-[(3R)-azepan-3-yl]-2,6-dimethyl-thiomorpholine (2R,6R)-4-[(3R)-azepan-3-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) 1.78 5.17 -40.82 2 2 1 20 229.413 1 ↓
Hi High (pH 8-9.5) 1.78 3.89 -1.46 1 2 0 15 228.405 1 ↓
Lo Low (pH 4.5-6) 1.78 5.48 -33.24 2 2 1 16 229.413 1 ↓

Parameters Provided:

ring.id = 445549
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 = 445549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=445549&filter.purchasability=annotated

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