UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893804
35893804
35893806
35893806
35893808
35893808

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

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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) 3.74 9.59 -11.94 1 3 0 32 342.439 2 ↓

Analogs

35893806
35893806
35893808
35893808
35893802
35893802

Draw Identity 99% 90% 80% 70%

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

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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) 3.74 9.18 -11.54 1 3 0 32 342.439 2 ↓

Analogs

35893808
35893808
35893802
35893802
35893804
35893804

Draw Identity 99% 90% 80% 70%

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

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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) 3.74 9.23 -11.47 1 3 0 32 342.439 2 ↓

Analogs

35893802
35893802
35893804
35893804
35893806
35893806

Draw Identity 99% 90% 80% 70%

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

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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) 3.74 9.61 -11.9 1 3 0 32 342.439 2 ↓

Analogs

35893811
35893811
35893813
35893813
35893815
35893815

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxami (4aS,5S)-N-[(4-fluorophenyl)meth…

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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) 3.45 9.72 -10.31 1 3 0 32 356.466 3 ↓

Analogs

35893813
35893813
35893815
35893815
35893809
35893809

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxami (4aS,5R)-N-[(4-fluorophenyl)meth…

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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) 3.45 9.3 -9.97 1 3 0 32 356.466 3 ↓

Analogs

35893815
35893815
35893809
35893809
35893811
35893811

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxami (4aR,5S)-N-[(4-fluorophenyl)meth…

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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) 3.45 9.3 -9.94 1 3 0 32 356.466 3 ↓

Analogs

35893809
35893809
35893811
35893811
35893813
35893813

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-N-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxami (4aR,5R)-N-[(4-fluorophenyl)meth…

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) 3.45 9.72 -10.32 1 3 0 32 356.466 3 ↓

Parameters Provided:

ring.id = 41684
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 = 41684 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41684&filter.purchasability=annotated

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