UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13746999
13746999

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Popular Name: N-[(1R)-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]-2-[2,4,8-trioxo-3-[(1S,2S)-2-phenylcyclopropyl]-1H N-[(1R)-3,3,3-trifluoro-1-isopro…

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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 230 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 230 0.26 Binding ≤ 1μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 230 0.26 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) 1.97 9.64 -18.72 2 9 0 123 504.465 8 ↓
Hi High (pH 8-9.5) 2.43 7.31 -51.5 1 9 -1 126 503.457 8 ↓

Analogs

13746999
13746999

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]-2-[2,4,8-trioxo-3-[(1R,2R)-2-phenylcyclopropyl]-1H N-[(1S)-3,3,3-trifluoro-1-isopro…

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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) 1.97 8.83 -18.07 2 9 0 123 504.465 8 ↓
Hi High (pH 8-9.5) 2.43 7.15 -51.46 1 9 -1 126 503.457 8 ↓

Analogs

13746999
13746999

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]-2-[2,4,8-trioxo-3-[(1R,2R)-2-phenylcyclopropyl]-1H N-[(1R)-3,3,3-trifluoro-1-isopro…

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) 1.97 8.85 -17.08 2 9 0 123 504.465 8 ↓
Hi High (pH 8-9.5) 2.43 7.25 -51 1 9 -1 126 503.457 8 ↓

Parameters Provided:

ring.id = 189405
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 = 189405 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=189405&filter.purchasability=annotated

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