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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (5R)-2-diethylamino-5-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one (5R)-2-diethylamino-5-methyl-5,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 1640 0.40 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 210 0.47 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 1640 0.40 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 210 0.47 Binding ≤ 10μM

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) 3.28 8.57 -8.93 0 4 0 46 292.404 3 ↓

Analogs

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Popular Name: (5S)-2-diethylamino-5-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one (5S)-2-diethylamino-5-methyl-5,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 1640 0.40 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 210 0.47 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 1640 0.40 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 210 0.47 Binding ≤ 10μM

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) 3.27 9.38 -28.4 1 4 1 48 293.412 3 ↓

Analogs

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Popular Name: 2-(isopropylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one 2-(isopropylamino)-5,6,7,8-tetra…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 145 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 145 0.53 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 145 0.53 Binding ≤ 10μM

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) 2.87 5.36 -8.35 1 4 0 55 264.35 2 ↓

Analogs

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Popular Name: 2-(cyclohexyl-methyl-amino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one 2-(cyclohexyl-methyl-amino)-5,6,…

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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) 4.35 9.66 -9.02 0 4 0 46 318.442 2 ↓

Analogs

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Popular Name: 2-morpholino-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-4-one 2-morpholino-5,6,7,8-tetrahydrob…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL-1-E Cholesterol Esterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 5700 0.37 Binding ≤ 10μM

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) 2.29 4.05 -8.23 0 5 0 56 292.36 1 ↓

Analogs

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Popular Name: 2-[4-(4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d][1,3]oxazin-2-yl)butyl]-5,6,7,8-tetrahydrobenzot 2-[4-(4-keto-5,6,7,8-tetrahydrob…

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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) 5.50 -2.41 -17.06 0 6 0 86 468.6 5 ↓

Parameters Provided:

ring.id = 223928
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 = 223928 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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