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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-5-(4-tert-butylphenyl)-N-(2,4-difluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carb (5R)-5-(4-tert-butylphenyl)-N-(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) 5.80 10.13 -8.59 1 5 0 54 437.49 3 ↓

Analogs

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Popular Name: (5S)-5-(4-tert-butylphenyl)-N-(2,4-difluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carb (5S)-5-(4-tert-butylphenyl)-N-(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) 5.80 10.19 -8.88 1 5 0 54 437.49 3 ↓

Analogs

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Popular Name: (5R)-5-(4-tert-butylphenyl)-N-(2,4-dichlorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carb (5R)-5-(4-tert-butylphenyl)-N-(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) 6.83 11.07 -7.96 1 5 0 54 470.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(4-tert-butylphenyl)-N-(2,4-dichlorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carb (5S)-5-(4-tert-butylphenyl)-N-(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) 6.83 11.16 -8.34 1 5 0 54 470.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(4-tert-butylphenyl)-N-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carb (5R)-5-(4-tert-butylphenyl)-N-(3…

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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) 5.80 10 -11.69 1 5 0 54 437.49 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(4-tert-butylphenyl)-N-(3,4-difluorophenyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carb (5S)-5-(4-tert-butylphenyl)-N-(3…

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) 5.80 10.16 -11.33 1 5 0 54 437.49 3 ↓

Parameters Provided:

ring.id = 194398
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 = 194398 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194398&filter.purchasability=annotated

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