UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893385
35893385
35893387
35893387
35893389
35893389
35869665
35869665
35869666
35869666

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Popular Name: (4aS,5S)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aS,5S)-N-(3-morpholinopropyl)-…

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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) 1.49 3.71 -13.5 1 6 0 54 359.47 5 ↓
Mid Mid (pH 6-8) 1.49 5.98 -50.08 2 6 1 55 360.478 5 ↓

Analogs

35893387
35893387
35893389
35893389
35869665
35869665
35869666
35869666
35869667
35869667

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aS,5R)-N-(3-morpholinopropyl)-…

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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) 1.49 3.93 -11.29 1 6 0 54 359.47 5 ↓
Mid Mid (pH 6-8) 1.49 6.2 -47.36 2 6 1 55 360.478 5 ↓

Analogs

35893389
35893389
35869665
35869665
35869666
35869666
35869667
35869667
35869668
35869668

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aR,5S)-N-(3-morpholinopropyl)-…

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) 1.49 3.93 -11.31 1 6 0 54 359.47 5 ↓
Mid Mid (pH 6-8) 1.49 6.2 -47.48 2 6 1 55 360.478 5 ↓

Analogs

35869665
35869665
35869666
35869666
35869667
35869667
35869668
35869668
35869673
35869673

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-(3-morpholinopropyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (4aR,5R)-N-(3-morpholinopropyl)-…

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) 1.49 3.72 -13.43 1 6 0 54 359.47 5 ↓
Mid Mid (pH 6-8) 1.49 5.99 -50.03 2 6 1 55 360.478 5 ↓

Parameters Provided:

ring.id = 41319
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 = 41319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41319&filter.purchasability=annotated

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