UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5724366
5724366

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Popular Name: 5,8-Dihydroxy-1,4-naphthoquinone 5,8-Dihydroxy-1,4-naphthoquinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9370 0.50 Binding ≤ 10μM
DUS6-1-E Dual Specificity Protein Phosphatase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.52 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
Q9BEG3-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.55 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 700 0.62 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 80 0.71 Functional ≤ 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) 1.13 2.17 -9.54 2 4 0 75 190.154 0 ↓

Analogs

2163434
2163434

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Popular Name: DNC009074 DNC009074

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.57 Binding ≤ 10μM
DUS6-1-E Dual Specificity Protein Phosphatase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1350 0.55 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.61 Binding ≤ 10μM
PTPRC-3-E Leukocyte Common Antigen (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 370 0.60 Functional ≤ 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) 2.03 1.93 -10.73 0 3 0 43 202.209 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-Naphthoquinone 1,4-Naphthoquinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-2-E Dual Specificity Protein Phosphatase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 8450 0.59 Binding ≤ 10μM
I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 990 0.70 Binding ≤ 10μM
MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 380 0.75 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.65 Binding ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 127 0.80 Functional ≤ 10μM
Z81034-10-O A2780 (Ovarian Carcinoma Cells) (cluster #10 Of 10), Other Other 2300 0.66 Functional ≤ 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) 1.67 5.04 -6.65 0 2 0 34 158.156 0 ↓

Parameters Provided:

annotation.name = DUS1_MOUSE
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'DUS1\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=DUS1_MOUSE&filter.purchasability=purchasable

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