UCSF
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Analogs

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Popular Name: 2-diethylamino-5-methyl-thieno[2,3-d][1,3]oxazin-4-one 2-diethylamino-5-methyl-thieno[2…

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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 5500 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 450 0.56 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 450 0.56 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) 2.40 6.28 -9.54 0 4 0 46 238.312 3 ↓

Analogs

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Popular Name: 2-diethylamino-5-isopropyl-thieno[2,3-d][1,3]oxazin-4-one 2-diethylamino-5-isopropyl-thien…

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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 6400 0.40 Binding ≤ 10μM
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 13 0.61 Binding ≤ 1μM
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 6400 0.40 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 13 0.61 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) 2.99 7.6 -9.62 0 4 0 46 266.366 4 ↓

Analogs

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Popular Name: 2-diethylamino-5,6-dimethyl-thieno[2,3-d][1,3]oxazin-4-one 2-diethylamino-5,6-dimethyl-thie…

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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 4300 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL_BOVIN P30122 Cholesterol Esterase, Bovin 4300 0.44 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) 2.62 7.06 -9.75 0 4 0 46 252.339 3 ↓

Analogs

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Popular Name: 2-diethylamino-5-methyl-4-oxo-thieno[5,4-d][1,3]oxazine-6-carboxamide 2-diethylamino-5-methyl-4-oxo-th…

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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 91 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 620 0.46 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 620 0.46 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) 1.46 3.13 -12.87 2 6 0 89 281.337 4 ↓

Analogs

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Popular Name: 2-(1-naphthylmethyl)-5-phenyl-4H-thieno[2,3-d][1,3]oxazin-4-one 2-(1-naphthylmethyl)-5-phenyl-4H…

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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) 6.13 0.45 -12.07 0 3 0 43 369.445 3 ↓

Analogs

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Popular Name: 5-(4-methylphenyl)-2-(1-naphthylmethyl)-4H-thieno[2,3-d][1,3]oxazin-4-one 5-(4-methylphenyl)-2-(1-naphthyl…

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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) 6.58 0.77 -12.24 0 3 0 43 383.472 3 ↓

Parameters Provided:

ring.id = 223927
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 = 223927 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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