UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: S-[(3S,8R,9R,10R,13R,14S,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16, S-[(3S,8R,9R,10R,13R,14S,17S)-17…

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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) 9.52 21.47 -3.94 0 1 0 17 546.905 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[(3S,8R,9R,10R,13R,14S,17S)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16, S-[(3S,8R,9R,10R,13R,14S,17S)-17…

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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) 9.52 21.34 -3.9 0 1 0 17 546.905 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[(3S,8R,9R,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16, S-[(3S,8R,9R,10R,13R,14S,17R)-17…

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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) 9.52 21.97 -4.43 0 1 0 17 546.905 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[(3S,8R,9R,10R,13R,14S,17R)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16, S-[(3S,8R,9R,10R,13R,14S,17R)-17…

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) 9.52 21.95 -4.41 0 1 0 17 546.905 9 ↓

Parameters Provided:

ring.id = 582270
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 = 582270 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582270&filter.purchasability=annotated

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