UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[2-[(1R)-2,2-dimethyl-6-methylene-3-oxo-cyclohexyl]ethyl]naphthalene-1,4-dione 6-[2-[(1R)-2,2-dimethyl-6-methyl…

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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) 4.02 10.74 -10.27 0 3 0 51 322.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-[(1S)-2,2-dimethyl-6-methylene-3-oxo-cyclohexyl]ethyl]naphthalene-1,4-dione 6-[2-[(1S)-2,2-dimethyl-6-methyl…

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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) 4.02 10.73 -11.04 0 3 0 51 322.404 3 ↓

Analogs

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

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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) 7.89 15.67 -4.87 0 1 0 17 463.544 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 7.89 15.52 -4.81 0 1 0 17 463.544 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 7.89 15.77 -5.27 0 1 0 17 463.544 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 7.89 15.73 -5.32 0 1 0 17 463.544 5 ↓

Parameters Provided:

ring.id = 136177
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 = 136177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=136177&filter.purchasability=annotated

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