UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S,2S)-1-benzyl-3-(2-fluoroethylamino)-2-hydroxy-propyl]-ethyl-methyl-dioxo-BLAHcarboxamide N-[(1S,2S)-1-benzyl-3-(2-fluoroe…

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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 50 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 209 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 209 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) 2.38 7.35 -68.85 4 8 1 108 517.647 10 ↓
Mid Mid (pH 6-8) 2.38 5.96 -22.06 3 8 0 104 516.639 10 ↓

Analogs

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Popular Name: N-[(1S,2S)-1-benzyl-2-hydroxy-3-(prop-2-ynylamino)propyl]-ethyl-methyl-dioxo-BLAHcarboxamide N-[(1S,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 73 0.28 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 118 0.27 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 3100 0.21 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 118 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) 2.25 6.3 -22.11 3 8 0 104 508.644 9 ↓
Mid Mid (pH 6-8) 2.25 7.72 -65.72 4 8 1 108 509.652 9 ↓

Analogs

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Popular Name: N-[(1S,2S)-1-benzyl-2-hydroxy-3-[[(1S)-1-methylpropyl]amino]propyl]-ethyl-methyl-dioxo-BLAHcarboxami N-[(1S,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 22 0.29 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.24 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 5430 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 430 0.24 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 144 0.26 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 430 0.24 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 144 0.26 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 5430 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) 3.65 8.56 -61.47 4 8 1 108 527.711 10 ↓

Parameters Provided:

ring.id = 168876
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 = 168876 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168876&filter.purchasability=annotated

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