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Popular Name: (dimethoxy-trimethyl-pentaoxo-BLAHyl)methyl (dimethoxy-trimethyl-pentaoxo-BL…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100519-1-O KETR3 (Renal Carcinoma Cells) (cluster #1 Of 2), Other Other 7830 0.16 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3550 0.17 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5000 0.16 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 5000 0.16 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 2960 0.17 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 4390 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 5000 0.16 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5000 0.16 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 4390 0.17 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 2960 0.17 Functional ≤ 10μM
Z100519 Z100519 KETR3 (Renal Carcinoma Cells) 7830 0.16 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3550 0.17 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) 2.66 12.33 -17.12 0 11 0 137 612.635 7 ↓

Parameters Provided:

ring.id = 469046
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 469046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=469046&filter.purchasability=annotated

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