UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,9R,10R,13R,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-4,4,10,13-tetramethyl-1,2,3,9,11,12,14,15,16,17 [(3S,9R,10R,13R,14R,17S)-17-[(1R…

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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) 8.71 17.84 -4.89 0 2 0 26 454.739 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,9R,10R,13R,14R,17S)-17-[(1S)-1,5-dimethylhexyl]-4,4,10,13-tetramethyl-1,2,3,9,11,12,14,15,16,17 [(3S,9R,10R,13R,14R,17S)-17-[(1S…

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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) 8.71 17.63 -4.9 0 2 0 26 454.739 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,9R,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-4,4,10,13-tetramethyl-1,2,3,9,11,12,14,15,16,17 [(3S,9R,10R,13R,14R,17R)-17-[(1R…

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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) 8.71 17.93 -4.94 0 2 0 26 454.739 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,9R,10R,13R,14R,17R)-17-[(1S)-1,5-dimethylhexyl]-4,4,10,13-tetramethyl-1,2,3,9,11,12,14,15,16,17 [(3S,9R,10R,13R,14R,17R)-17-[(1S…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 8.71 17.9 -5.01 0 2 0 26 454.739 7 ↓

Parameters Provided:

ring.id = 552674
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 = 552674 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=552674&filter.purchasability=annotated

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