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33838895
33838895

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Popular Name: chloro-dihydroxy-methyl-BLAHdione chloro-dihydroxy-methyl-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.35 Binding ≤ 10μM
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic Eukaryotes 530 0.35 Binding ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
HSC82-1-F Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal Fungi 200 0.38 Binding ≤ 10μM
HSP82-1-F Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal Fungi 19 0.43 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7200 0.29 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 200 0.38 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 89 0.39 Functional ≤ 10μM
Z80339-1-O NRK (cluster #1 Of 1), Other Other 290 0.37 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 38 0.42 Functional ≤ 10μM
Z80622-1-O 3Y1 Cell Line (cluster #1 Of 1), Other Other 700 0.34 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) 2.70 3.67 -13.53 2 6 0 96 364.781 0 ↓
Hi High (pH 8-9.5) 2.70 5.33 -120.39 0 6 -2 102 362.765 0 ↓
Mid Mid (pH 6-8) 2.70 4.33 -46.69 1 6 -1 99 363.773 0 ↓

Parameters Provided:

annotation.name = Z80622
anotation.type = F10
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 'Z80622' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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