UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,5S,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5S,6S)-6-[1-methyl-1-[(4-nit…

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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) -0.84 8.86 -68.05 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.76 -149.48 0 11 -2 165 404.331 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5S,6R)-6-[1-methyl-1-[(4-nit…

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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) -0.84 7.8 -61.83 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.74 -139.67 0 11 -2 165 404.331 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,6S)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5R,6S)-6-[1-methyl-1-[(4-nit…

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) -0.84 7.63 -69.24 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.89 -146.85 0 11 -2 165 404.331 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,6R)-6-[1-methyl-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3,7-dioxo-1-azabicyclo[3.2.0]hept (2R,5R,6R)-6-[1-methyl-1-[(4-nit…

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) -0.84 7.39 -67.8 0 11 -1 159 405.339 8 ↓
Hi High (pH 8-9.5) 1.75 7.78 -149.55 0 11 -2 165 404.331 8 ↓

Parameters Provided:

ring.id = 195003
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 = 195003 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=195003&filter.purchasability=annotated

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