UCSF
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Analogs

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Popular Name: N-[(1S)-1-benzyl-2-hydroxy-ethyl]-2-[(3S,5Z,9R,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-a N-[(1S)-1-benzyl-2-hydroxy-ethyl…

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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) 4.59 13.44 -14.77 2 7 0 96 550.671 8 ↓

Analogs

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Popular Name: N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec- N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4…

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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) 4.44 14.1 -13.22 1 7 0 87 550.671 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-benzyl-2-hydroxy-ethyl]-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-a N-[(1S)-1-benzyl-2-hydroxy-ethyl…

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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) 4.59 12.96 -13.21 2 7 0 96 550.671 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-benzyl-2-hydroxy-ethyl]-2-[(3R,5Z,9S,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-a N-[(1R)-1-benzyl-2-hydroxy-ethyl…

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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) 4.59 13 -13.97 2 7 0 96 550.671 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-benzyl-2-hydroxy-ethyl]-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-a N-[(1R)-1-benzyl-2-hydroxy-ethyl…

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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) 4.59 13.08 -14.04 2 7 0 96 550.671 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(3S,5Z,9R,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec- N-benzyl-2-[(3S,5Z,9R,13S)-9-[(4…

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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) 4.44 15.39 -15.47 1 7 0 87 550.671 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[(3R,5Z,9S,13S)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec- N-benzyl-2-[(3R,5Z,9S,13S)-9-[(4…

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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) 4.44 14.7 -13.89 1 7 0 87 550.671 8 ↓

Parameters Provided:

ring.id = 471722
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 = 471722 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471722&filter.purchasability=annotated

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