UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3947435
3947435
3947436
3947436
3947437
3947437

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Popular Name: DEHYDROABIETYLAMINE DEHYDROABIETYLAMINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 8000 0.34 Binding ≤ 10μM
PDK1-1-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9500 0.33 Binding ≤ 10μM
PDK2-1-E Pyruvate Dehydrogenase Kinase Isoform 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 0.33 Binding ≤ 10μM
PDK3-1-E Pyruvate Dehydrogenase Kinase Isoform 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 0.33 Binding ≤ 10μM
PDK4-1-E Pyruvate Dehydrogenase Kinase Isoform 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 0.33 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) 5.23 9.42 -46.88 3 1 1 28 286.483 2 ↓

Analogs

8183774
8183774
37832235
37832235
37832236
37832236

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Popular Name: 4-benzyl-1-(2-chloropropanoyl)piperidine 4-benzyl-1-(2-chloropropanoyl)pi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDK1-3-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.43 Binding ≤ 10μM
PDK2-1-E Pyruvate Dehydrogenase Kinase Isoform 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.43 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) 3.21 0.89 -7.38 0 2 0 20 265.784 3 ↓

Analogs

37832235
37832235
37832236
37832236
8183772
8183772

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Popular Name: 4-benzyl-1-(2-chloropropanoyl)piperidine 4-benzyl-1-(2-chloropropanoyl)pi…

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Vendors

And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDK1-3-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.43 Binding ≤ 10μM
PDK2-1-E Pyruvate Dehydrogenase Kinase Isoform 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.43 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) 3.21 0.9 -7.4 0 2 0 20 265.784 3 ↓

Parameters Provided:

target.name = PDK2-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PDK2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=PDK2-1-E&target.type=B10&filter.purchasability=purchasable

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