UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38452162
38452162

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Popular Name: (2S)-N-[(1S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-propyl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl (2S)-N-[(1S)-1-(1,3-benzoxazole-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-2-E Neutrophil Elastase (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 1.3 0.30 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 1.3 0.30 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) 2.07 4.26 -22.37 4 12 0 182 597.694 10 ↓

Analogs

34357966
34357966
38452162
38452162
38454666
38454666
38456489
38456489

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Popular Name: 4-[[(1S)-1-[(2S)-2-[[(1S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-propyl]carbamoyl]pyrrolidine-1-car 4-[[(1S)-1-[(2S)-2-[[(1S)-1-(1,3…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-2-E Neutrophil Elastase (cluster #2 Of 3), Eukaryotic Eukaryotes 11 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 11 0.27 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 11 0.27 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) 3.29 9.28 -60.91 2 11 -1 162 561.615 10 ↓

Parameters Provided:

ring.id = 11466
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 = 11466 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11466&filter.purchasability=annotated

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