UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Nitisinone Nitisinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPPD-1-E 4-hydroxyphenylpyruvate Dioxygenase (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
HPPD-1-E 4-hydroxyphenylpyruvate Dioxygenase (cluster #1 Of 3), Eukaryotic Eukaryotes 40 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) 2.89 8.38 -46.77 0 6 -1 103 328.222 3 ↓
Hi High (pH 8-9.5) 3.47 8.5 -32.08 4 6 1 85 410.448 4 ↓
Lo Low (pH 4.5-6) 2.44 7.98 -11.06 1 6 0 100 329.23 4 ↓

Analogs

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Popular Name: benzoic-acid-(3-ketocyclohexen-1-yl)-ester benzoic-acid-(3-ketocyclohexen-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPPD-1-E 4-hydroxyphenylpyruvate Dioxygenase (cluster #1 Of 3), Eukaryotic Eukaryotes 1580 0.51 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) 3.00 2.63 -9.07 0 3 0 43 216.236 3 ↓

Analogs

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Popular Name: 3-ACETOXY-2-CYCLOHEXEN-1-ONE 3-ACETOXY-2-CYCLOHEXEN-1-ONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPPD-1-E 4-hydroxyphenylpyruvate Dioxygenase (cluster #1 Of 3), Eukaryotic Eukaryotes 3620 0.69 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) 1.28 5.06 -9.49 0 3 0 43 154.165 2 ↓

Analogs

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Popular Name: Sulcotrione Sulcotrione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPPD-1-E 4-hydroxyphenylpyruvate Dioxygenase (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.49 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) 1.14 4.34 -51.08 0 5 -1 91 327.765 3 ↓
Mid Mid (pH 6-8) 1.14 -3.15 -18.62 1 5 0 88 328.773 3 ↓

Parameters Provided:

target.name = HPPD-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 'HPPD-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=HPPD-1-E&target.type=B10&filter.purchasability=purchasable

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