UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3871767
3871767

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2Z,7R,10Z,12S,13S,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one (1R,2Z,7R,10Z,12S,13S,15S)-12,15…

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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) 2.09 4.75 -6.81 2 4 0 67 280.364 0 ↓

Analogs

3871767
3871767

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2Z,7R,10Z,12S,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one (1R,2Z,7R,10Z,12S,13R,15S)-12,15…

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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) 2.09 5.84 -7.95 2 4 0 67 280.364 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one (1S,2E,7R,10E,12S,13S,15R)-12,15…

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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) 2.09 3.71 -10.48 2 4 0 67 280.364 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2E,7S,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one (1S,2E,7S,10E,12S,13S,15R)-12,15…

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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) 2.09 3.58 -11.72 2 4 0 67 280.364 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one (1R,2E,7R,10E,12S,13S,15R)-12,15…

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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) 2.09 3.72 -11.88 2 4 0 67 280.364 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2E,7S,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one (1R,2E,7S,10E,12S,13S,15R)-12,15…

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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) 2.09 3.66 -11.25 2 4 0 67 280.364 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2E,7S,10Z,12R,13S,15S)-12-hydroxy-7-methyl-9-oxo-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-15-yl] [(1S,2E,7S,10Z,12R,13S,15S)-12-h…

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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) 2.62 10.42 -40.86 2 6 1 77 366.478 4 ↓
Mid Mid (pH 6-8) 2.62 8.04 -10.32 1 6 0 76 365.47 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2E,7R,10Z,12R,13S,15S)-12-hydroxy-7-methyl-9-oxo-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-15-yl] [(1R,2E,7R,10Z,12R,13S,15S)-12-h…

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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) 2.62 9.95 -40.87 2 6 1 77 366.478 4 ↓
Mid Mid (pH 6-8) 2.62 7.58 -9.69 1 6 0 76 365.47 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2E,7S,10Z,12R,13S,15S)-12-hydroxy-7-methyl-9-oxo-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-15-yl] [(1R,2E,7S,10Z,12R,13S,15S)-12-h…

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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) 2.62 10 -40.95 2 6 1 77 366.478 4 ↓
Mid Mid (pH 6-8) 2.62 7.64 -9.68 1 6 0 76 365.47 4 ↓

Parameters Provided:

ring.id = 94261
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 = 94261 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=94261&filter.purchasability=annotated

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