UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37810068
37810068
37810069
37810069
37817649
37817649
37817650
37817650
19435955
19435955

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

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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) 2.40 6.31 -11.21 1 4 0 42 260.337 2 ↓

Analogs

37810068
37810068
37810069
37810069
37817649
37817649
37817650
37817650
19435955
19435955

Draw Identity 99% 90% 80% 70%

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

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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) 2.40 6.36 -12.93 1 4 0 42 260.337 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopentyl-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (2S)-N-cyclopentyl-4-ethylsulfon…

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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) 2.15 5.21 -14.36 1 6 0 76 338.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopentyl-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (2R)-N-cyclopentyl-4-ethylsulfon…

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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) 2.15 5.21 -14.47 1 6 0 76 338.429 4 ↓

Analogs

37092809
37092809
35766327
35766327
35766325
35766325
37092810
37092810

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-allyl-N-cyclopentyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (2S)-N-allyl-N-cyclopentyl-3,4-d…

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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) 3.05 7.6 -12.15 1 4 0 42 286.375 4 ↓

Analogs

37092809
37092809
35766327
35766327
35766325
35766325
37092810
37092810

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-allyl-N-cyclopentyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (2R)-N-allyl-N-cyclopentyl-3,4-d…

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) 3.05 7.73 -12.2 1 4 0 42 286.375 4 ↓

Parameters Provided:

ring.id = 144686
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 = 144686 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144686&filter.purchasability=annotated

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