UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-(cyclobutylmethyl)-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (2S)-N-(cyclobutylmethyl)-N-meth…

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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) 2.05 6.63 -12.9 1 4 0 42 260.337 3 ↓

Analogs

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Popular Name: (2R)-N-(cyclobutylmethyl)-N-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (2R)-N-(cyclobutylmethyl)-N-meth…

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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) 2.05 6.61 -13.49 1 4 0 42 260.337 3 ↓

Analogs

45631043
45631043
45631045
45631045
45631047
45631047
45631049
45631049

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(cyclobutylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (2R)-N-(cyclobutylmethyl)-3,4-di…

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) 1.80 4.77 -12.12 2 4 0 50 246.31 3 ↓

Analogs

45631043
45631043
45631045
45631045
45631047
45631047
45631049
45631049

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(cyclobutylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (2S)-N-(cyclobutylmethyl)-3,4-di…

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) 1.80 4.77 -12.16 2 4 0 50 246.31 3 ↓

Parameters Provided:

ring.id = 219346
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 = 219346 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=219346&filter.purchasability=annotated

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