UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3aS,7S,9bR)-7-phenyl-3a,7,8,9b-tetrahydro-1H-pyrano[3,2-e]benzofuran-2,9-dione (3aS,7S,9bR)-7-phenyl-3a,7,8,9b-…

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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) 1.27 8.35 -12.34 0 4 0 53 282.295 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7R,9bR)-7-phenyl-3a,7,8,9b-tetrahydro-1H-pyrano[3,2-e]benzofuran-2,9-dione (3aS,7R,9bR)-7-phenyl-3a,7,8,9b-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-7-O MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other Other 5100 0.35 Functional ≤ 10μM
Z80466-2-O SF268 (cluster #2 Of 4), Other Other 5000 0.35 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 4300 0.36 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 2500 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 2500 0.37 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5100 0.35 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 4300 0.36 Functional ≤ 10μM
Z80466 Z80466 SF268 5000 0.35 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) 1.27 8.35 -12.45 0 4 0 53 282.295 1 ↓

Parameters Provided:

ring.id = 137941
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 = 137941 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=137941&filter.purchasability=annotated

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