UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26259017
26259017
26259024
26259024

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Popular Name: 2-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-1-hydroxy-anthracene-9,1 2-[(2R,4R,5R,6R)-4-(dimethylamin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 4800 0.27 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) 3.16 6.9 -41.01 3 6 1 88 382.436 2 ↓
Hi High (pH 8-9.5) 3.16 4.47 -10.39 2 6 0 87 381.428 2 ↓

Analogs

26259017
26259017
26259024
26259024

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-1-hydroxy-anthracene-9,1 2-[(2R,4R,5R,6S)-4-(dimethylamin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 4800 0.27 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) 3.16 6.44 -40.84 3 6 1 88 382.436 2 ↓
Hi High (pH 8-9.5) 3.16 4.02 -10.71 2 6 0 87 381.428 2 ↓

Parameters Provided:

ring.id = 509339
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 = 509339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=509339&filter.purchasability=annotated

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