UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4aR,5R)-3-[(E)-(4-nitrophenyl)methyleneamino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahyd (4aR,5R)-3-[(E)-(4-nitrophenyl)m…

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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) 3.84 16.39 -45.7 1 9 1 110 485.568 5 ↓
Hi High (pH 8-9.5) 3.84 16.02 -11.57 0 9 0 109 484.56 5 ↓

Analogs

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Popular Name: (4aS,5R)-3-[(E)-(4-nitrophenyl)methyleneamino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahyd (4aS,5R)-3-[(E)-(4-nitrophenyl)m…

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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) 3.84 15.01 -41.78 1 9 1 110 485.568 5 ↓
Hi High (pH 8-9.5) 3.84 15.4 -12.96 0 9 0 109 484.56 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-[(E)-(4-nitrophenyl)methyleneamino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahyd (4aR,5S)-3-[(E)-(4-nitrophenyl)m…

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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) 3.84 15.41 -43.98 1 9 1 110 485.568 5 ↓
Hi High (pH 8-9.5) 3.84 15.37 -11.91 0 9 0 109 484.56 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-[(E)-(4-nitrophenyl)methyleneamino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahyd (4aS,5S)-3-[(E)-(4-nitrophenyl)m…

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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) 3.84 16.23 -44.17 1 9 1 110 485.568 5 ↓
Hi High (pH 8-9.5) 3.84 16.12 -13.16 0 9 0 109 484.56 5 ↓

Analogs

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Popular Name: (4aR,5R)-3-[(E)-(4-methoxyphenyl)methyleneamino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexah (4aR,5R)-3-[(E)-(4-methoxyphenyl…

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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) 3.94 15 -38.73 1 7 1 73 470.597 5 ↓
Hi High (pH 8-9.5) 3.94 14.63 -10.18 0 7 0 72 469.589 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-[(E)-(4-methoxyphenyl)methyleneamino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexah (4aS,5R)-3-[(E)-(4-methoxyphenyl…

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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) 3.94 13.61 -35.11 1 7 1 73 470.597 5 ↓
Hi High (pH 8-9.5) 3.94 13.99 -11.37 0 7 0 72 469.589 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-[(E)-(4-methoxyphenyl)methyleneamino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexah (4aR,5S)-3-[(E)-(4-methoxyphenyl…

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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) 3.94 14.01 -37 1 7 1 73 470.597 5 ↓
Hi High (pH 8-9.5) 3.94 13.98 -10.48 0 7 0 72 469.589 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-[(E)-(4-methoxyphenyl)methyleneamino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexah (4aS,5S)-3-[(E)-(4-methoxyphenyl…

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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) 3.94 14.83 -37.52 1 7 1 73 470.597 5 ↓
Hi High (pH 8-9.5) 3.94 14.73 -11.43 0 7 0 72 469.589 5 ↓

Parameters Provided:

ring.id = 40061
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 = 40061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40061&filter.purchasability=annotated

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