UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Cryptocaryone Cryptocaryone

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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) 1.29 8.51 -9.96 1 4 0 64 282.295 2 ↓
Mid Mid (pH 6-8) 0.70 9.35 -20.78 0 4 0 60 282.295 3 ↓

Analogs

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Popular Name: (3aR,4Z,7aR)-4-[(E)-1-hydroxy-3-phenyl-prop-2-enylidene]-3a,7a-dihydro-3H-benzofuran-2,5-dione (3aR,4Z,7aR)-4-[(E)-1-hydroxy-3-…

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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) 1.29 8.08 -9.33 1 4 0 64 282.295 2 ↓
Mid Mid (pH 6-8) 0.70 8.78 -19.6 0 4 0 60 282.295 3 ↓

Analogs

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Popular Name: (3aS,4Z,7aS)-4-[(E)-1-hydroxy-3-phenyl-prop-2-enylidene]-3a,7a-dihydro-3H-benzofuran-2,5-dione (3aS,4Z,7aS)-4-[(E)-1-hydroxy-3-…

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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) 1.29 8.1 -9.36 1 4 0 64 282.295 2 ↓
Mid Mid (pH 6-8) 0.70 8.8 -20.24 0 4 0 60 282.295 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-phenyl-prop-2-enylidene]-3a,7a-dihydro-3H-benzofuran-2,5-dione (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 1800 0.38 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1800 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 1800 0.38 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1800 0.38 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) 1.29 8.23 -14.45 1 4 0 64 282.295 2 ↓
Mid Mid (pH 6-8) 0.70 9.07 -28.88 0 4 0 60 282.295 3 ↓

Parameters Provided:

ring.id = 137947
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 = 137947 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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