UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15936276
15936276
15936280
15936280
15936284
15936284
36387518
36387518
36387519
36387519

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-1H-3-benzoxepine-2,2'-tetrahydropyran]-3',4'-d (2S,3'R,4'S,6'R)-6'-(2-hydroxyet…

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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) 0.59 -0.22 -7.3 3 5 0 79 294.347 2 ↓

Analogs

15936280
15936280
15936284
15936284
36387518
36387518
36387519
36387519
36387534
36387534

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-1H-3-benzoxepine-2,2'-tetrahydropyran]-3',4'-d (2R,3'R,4'S,6'R)-6'-(2-hydroxyet…

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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) 0.59 -1.12 -9.19 3 5 0 79 294.347 2 ↓

Analogs

15936284
15936284
36387518
36387518
36387519
36387519
36387534
36387534
36387535
36387535

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3'S,4'R,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-1H-3-benzoxepine-2,2'-tetrahydropyran]-3',4'-d (2S,3'S,4'R,6'R)-6'-(2-hydroxyet…

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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) 0.59 0.27 -8.54 3 5 0 79 294.347 2 ↓

Analogs

36387518
36387518
36387519
36387519
36387534
36387534
36387535
36387535
15935081
15935081

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3'S,4'R,6'R)-6'-(2-hydroxyethyl)spiro[4,5-dihydro-1H-3-benzoxepine-2,2'-tetrahydropyran]-3',4'-d (2R,3'S,4'R,6'R)-6'-(2-hydroxyet…

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) 0.59 -0.23 -11.42 3 5 0 79 294.347 2 ↓

Parameters Provided:

ring.id = 253753
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 = 253753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=253753&filter.purchasability=annotated

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