UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43423677
43423677
43423678
43423678
43423679
43423679
43423680
43423680
43423697
43423697

Draw Identity 99% 90% 80% 70%

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

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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) 1.06 4.08 -45.44 3 6 1 77 324.445 5 ↓
Hi High (pH 8-9.5) 1.06 2.35 -12.91 2 6 0 76 323.437 5 ↓

Analogs

43423677
43423677
43423678
43423678
43423679
43423679
43423680
43423680
43423697
43423697

Draw Identity 99% 90% 80% 70%

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

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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) 1.06 4.28 -46.3 3 6 1 77 324.445 5 ↓
Hi High (pH 8-9.5) 1.06 2.75 -15.22 2 6 0 76 323.437 5 ↓

Analogs

52559832
52559832
52559834
52559834

Draw Identity 99% 90% 80% 70%

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

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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) 2.08 5.85 -41.57 2 4 1 46 267.393 3 ↓
Hi High (pH 8-9.5) 2.08 4.63 -6.54 1 4 0 42 266.385 3 ↓

Analogs

52559832
52559832
52559834
52559834

Draw Identity 99% 90% 80% 70%

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

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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) 2.08 6.1 -41.59 2 4 1 46 267.393 3 ↓
Hi High (pH 8-9.5) 2.08 4.89 -7.33 1 4 0 42 266.385 3 ↓

Analogs

52559832
52559832
52559834
52559834

Draw Identity 99% 90% 80% 70%

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

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) 2.08 6.1 -41.6 2 4 1 46 267.393 3 ↓
Hi High (pH 8-9.5) 2.08 4.89 -7.37 1 4 0 42 266.385 3 ↓

Analogs

52559832
52559832
52559834
52559834

Draw Identity 99% 90% 80% 70%

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

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) 2.08 5.85 -41.51 2 4 1 46 267.393 3 ↓
Hi High (pH 8-9.5) 2.08 4.63 -6.46 1 4 0 42 266.385 3 ↓

Parameters Provided:

ring.id = 27635
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 = 27635 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=27635&filter.purchasability=annotated

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