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Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-3-[[1-[5-(2,2-dimethylpropyl)-1-oxido-pyridin-1-ium-3-yl]c N-[(1S,2R)-1-[(3,5-difluoropheny…

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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 720 0.26 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 1050 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 720 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 720 0.26 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 1050 0.25 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) 2.00 8.68 -69.11 4 6 1 91 462.561 10 ↓
Mid Mid (pH 6-8) 2.00 7.53 -23.77 3 6 0 87 461.553 10 ↓

Parameters Provided:

ring.id = 367175
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 = 367175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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