UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: C17675; Neocarthamin C17675; Neocarthamin

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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) -0.40 -7.26 -15.79 7 11 0 186 450.396 4 ↓
Hi High (pH 8-9.5) -0.40 -6.34 -51.91 6 11 -1 189 449.388 4 ↓

Analogs

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Popular Name: (2S)-7-hydroxy-2-phenyl-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]o (2S)-7-hydroxy-2-phenyl-5-[(2R,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) 0.34 -2.71 -13.69 5 9 0 146 418.398 4 ↓
Hi High (pH 8-9.5) 0.34 -1.94 -54.4 4 9 -1 149 417.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-7-hydroxy-2-phenyl-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]o (2R)-7-hydroxy-2-phenyl-5-[(2R,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) 0.34 -2.73 -14.18 5 9 0 146 418.398 4 ↓
Hi High (pH 8-9.5) 0.34 -1.96 -54.66 4 9 -1 149 417.39 4 ↓

Parameters Provided:

ring.id = 169811
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 = 169811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=169811&filter.purchasability=annotated

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