UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41194502
41194502
41194504
41194504
41194507
41194507
44827838
44827838
44827839
44827839

Draw Identity 99% 90% 80% 70%

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

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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) 1.77 5.2 -6.92 0 3 0 30 209.289 1 ↓

Analogs

41194504
41194504
41194507
41194507
44827838
44827838
44827839
44827839
44827841
44827841

Draw Identity 99% 90% 80% 70%

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

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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) 1.77 5.45 -7.89 0 3 0 30 209.289 1 ↓

Analogs

41194507
41194507
44827838
44827838
44827839
44827839
44827841
44827841
44827842
44827842

Draw Identity 99% 90% 80% 70%

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

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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) 1.77 5.45 -7.83 0 3 0 30 209.289 1 ↓

Analogs

44827838
44827838
44827839
44827839
44827841
44827841
44827842
44827842
37815507
37815507

Draw Identity 99% 90% 80% 70%

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

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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) 1.77 5.2 -6.9 0 3 0 30 209.289 1 ↓

Analogs

39349783
39349783
39349785
39349785
39349787
39349787
39349789
39349789
13320399
13320399

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]cyclopropanecarboxyl (1S,2R)-2-[(4aR,8aR)-2,3,4a,5,6,…

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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) 1.25 5.84 -53.84 0 5 -1 70 252.29 2 ↓
Lo Low (pH 4.5-6) 1.25 4.24 -13.48 1 5 0 67 253.298 2 ↓

Analogs

39349783
39349783
39349785
39349785
39349787
39349787
39349789
39349789
13320399
13320399

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]cyclopropanecarboxyl (1S,2R)-2-[(4aR,8aS)-2,3,4a,5,6,…

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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) 1.25 6.01 -54.79 0 5 -1 70 252.29 2 ↓
Lo Low (pH 4.5-6) 1.25 4.06 -14.51 1 5 0 67 253.298 2 ↓

Analogs

39349783
39349783
39349785
39349785
39349787
39349787
39349789
39349789
13320399
13320399

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]cyclopropanecarboxyl (1S,2R)-2-[(4aS,8aR)-2,3,4a,5,6,…

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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) 1.25 6 -56.25 0 5 -1 70 252.29 2 ↓
Lo Low (pH 4.5-6) 1.25 4.06 -14.37 1 5 0 67 253.298 2 ↓

Analogs

39349783
39349783
39349785
39349785
39349787
39349787
39349789
39349789
13320399
13320399

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]cyclopropanecarboxyl (1S,2R)-2-[(4aS,8aS)-2,3,4a,5,6,…

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) 1.25 5.81 -53.57 0 5 -1 70 252.29 2 ↓
Lo Low (pH 4.5-6) 1.25 4.22 -13.14 1 5 0 67 253.298 2 ↓

Parameters Provided:

ring.id = 520829
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 = 520829 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=520829&filter.purchasability=annotated

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