UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(1-acetyl-5-phenyl-4,5-dihydropyrazol-3-yl)chromen-2-one 3-(1-acetyl-5-phenyl-4,5-dihydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TERT-1-E Telomerase Reverse Transcriptase (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.32 Binding ≤ 10μM
DPO1-1-B Taq Polymerase 1 (cluster #1 Of 2), Bacterial Bacteria 6000 0.29 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) 2.93 2.95 -20.33 0 5 0 62 332.359 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-acetyl-5-phenyl-4,5-dihydropyrazol-3-yl)chromen-2-one 3-(1-acetyl-5-phenyl-4,5-dihydro…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TERT-1-E Telomerase Reverse Transcriptase (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.32 Binding ≤ 10μM
DPO1-1-B Taq Polymerase 1 (cluster #1 Of 2), Bacterial Bacteria 6000 0.29 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) 2.93 2.99 -20.36 0 5 0 62 332.359 2 ↓

Analogs

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Popular Name: 2,7-Bis(2-(dimethylamino)ethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 2,7-Bis(2-(dimethylamino)ethyl)b…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPO1-2-B Taq Polymerase 1 (cluster #2 Of 2), Bacterial Bacteria 1500 0.27 Binding ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 119 0.32 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 99 0.33 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) 1.03 1.88 -78.27 2 8 2 87 410.474 6 ↓

Parameters Provided:

annotation.name = DPO1_THEAQ
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 'DPO1\\_THEAQ' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=DPO1_THEAQ&filter.purchasability=purchasable

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