UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Iminoctadine triacetate Iminoctadine triacetate

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHYS-1-E Deoxyhypusine Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
PAO-1-E Polyamine Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.45 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) 2.60 8.85 -121.9 12 7 3 144 358.599 20 ↓

Analogs

1706212
1706212
1529275
1529275

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Popular Name: 1,8-Diaminooctane 1,8-Diaminooctane

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Vendors

And 19 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAO-1-E Polyamine Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.91 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) 0.48 1.59 -88.8 6 2 2 55 146.278 7 ↓

Analogs

1529581
1529581

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Popular Name: Agmatine sulfate Agmatine sulfate

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Vendors

And 39 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAO-1-E Polyamine Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.86 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) -1.48 -0.4 -86.6 8 4 2 91 132.211 5 ↓
Hi High (pH 8-9.5) 1.82 5.71 -23.18 0 6 0 60 276.271 3 ↓

Parameters Provided:

target.name = PAO-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 'PAO-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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

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