UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40949828
40949828

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Popular Name: (2R,4R)-N-butyl-4-[(1S,4S,15R)-4,15-dimethyl-3,6-dioxo-2,5-diazacyclohexadec-1-yl]-4-hydroxy-2-methy (2R,4R)-N-butyl-4-[(1S,4S,15R)-4…

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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 250 0.29 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 250 0.29 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 250 0.29 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 1700 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) 4.21 5.6 -13.68 4 7 0 108 453.668 7 ↓

Analogs

40873434
40873434
40874059
40874059

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Popular Name: (2R,4R)-N-butyl-4-hydroxy-2-methyl-4-[(1S,4S,15R)-4,5,15-trimethyl-3,6-dioxo-2,5-diazacyclohexadec-1 (2R,4R)-N-butyl-4-hydroxy-2-meth…

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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) 4.45 7.49 -14.18 3 7 0 99 467.695 7 ↓

Parameters Provided:

ring.id = 168814
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 = 168814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168814&filter.purchasability=annotated

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