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Popular Name: N-[(1R,2S)-1-benzyl-2-hydroxy-3-(tetrahydropyran-4-ylamino)propyl]-diethyl-dioxo-BLAHcarboxamide N-[(1R,2S)-1-benzyl-2-hydroxy-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.29 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.24 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 1620 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 150 0.24 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 48 0.26 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 150 0.24 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 48 0.26 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 1620 0.20 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) 3.19 7.4 -68.22 4 9 1 117 569.748 10 ↓
Hi High (pH 8-9.5) 3.19 6.18 -21.43 3 9 0 113 568.74 10 ↓

Parameters Provided:

ring.id = 168889
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 = 168889 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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