UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2R,4S)-2-methyl-4-(1,4-oxazepan-4-yl)tetrahydropyran-4-yl]methanamine [(2R,4S)-2-methyl-4-(1,4-oxazepa…

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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) 0.07 1.26 -45.01 3 4 1 49 229.344 2 ↓
Hi High (pH 8-9.5) 0.07 1.25 -2.94 2 4 0 48 228.336 2 ↓
Lo Low (pH 4.5-6) 0.07 2.46 -117.02 4 4 2 51 230.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-2-methyl-4-(1,4-oxazepan-4-yl)tetrahydropyran-4-yl]methanamine [(2S,4S)-2-methyl-4-(1,4-oxazepa…

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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) 0.07 0.3 -48.37 3 4 1 49 229.344 2 ↓
Hi High (pH 8-9.5) 0.07 -0.35 -3.01 2 4 0 48 228.336 2 ↓
Lo Low (pH 4.5-6) 0.07 1.83 -126.75 4 4 2 51 230.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-2-methyl-4-(1,4-oxazepan-4-yl)tetrahydropyran-4-yl]methanamine [(2R,4R)-2-methyl-4-(1,4-oxazepa…

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) 0.07 0.23 -48.58 3 4 1 49 229.344 2 ↓
Hi High (pH 8-9.5) 0.07 -0.37 -3.06 2 4 0 48 228.336 2 ↓
Lo Low (pH 4.5-6) 0.07 1.81 -126.99 4 4 2 51 230.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4R)-2-methyl-4-(1,4-oxazepan-4-yl)tetrahydropyran-4-yl]methanamine [(2S,4R)-2-methyl-4-(1,4-oxazepa…

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) 0.07 0.9 -49.44 3 4 1 49 229.344 2 ↓
Hi High (pH 8-9.5) 0.07 0.85 -3.12 2 4 0 48 228.336 2 ↓
Lo Low (pH 4.5-6) 0.07 2.21 -123.48 4 4 2 51 230.352 2 ↓

Parameters Provided:

ring.id = 490828
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 = 490828 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=490828&filter.purchasability=annotated

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