UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36132548
36132548
36132546
36132546
36132545
36132545
36132543
36132543
36132534
36132534

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxo-ethyl]cyclopentanecarboxy 1-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8…

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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) 1.90 8.03 -59.59 0 5 -1 70 294.371 3 ↓
Lo Low (pH 4.5-6) 1.90 6.03 -13.16 1 5 0 67 295.379 3 ↓

Analogs

36132548
36132548
36132546
36132546
36132545
36132545
36132543
36132543
36132534
36132534

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxo-ethyl]cyclopentanecarboxy 1-[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8…

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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) 1.90 8.24 -61.19 0 5 -1 70 294.371 3 ↓
Lo Low (pH 4.5-6) 1.90 6.3 -14.15 1 5 0 67 295.379 3 ↓

Analogs

36132548
36132548
36132546
36132546
36132545
36132545
36132543
36132543
36132534
36132534

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxo-ethyl]cyclopentanecarboxy 1-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8…

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) 1.90 8.25 -60.65 0 5 -1 70 294.371 3 ↓
Lo Low (pH 4.5-6) 1.90 6.29 -14.07 1 5 0 67 295.379 3 ↓

Analogs

36132548
36132548
36132546
36132546
36132545
36132545
36132543
36132543
36132534
36132534

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxo-ethyl]cyclopentanecarboxy 1-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8…

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) 1.90 8.02 -59.27 0 5 -1 70 294.371 3 ↓
Lo Low (pH 4.5-6) 1.90 6.03 -13.1 1 5 0 67 295.379 3 ↓

Parameters Provided:

ring.id = 529818
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 = 529818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=529818&filter.purchasability=annotated

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