UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10S,13R,14S,17R)-10,13-dimethylspiro[7,8,9,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17 (8R,9R,10S,13R,14S,17R)-10,13-di…

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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) 2.00 11.23 -16.03 0 3 0 43 338.447 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10S,13S,14S,17R)-10,13-dimethylspiro[7,8,9,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17 (8R,9R,10S,13S,14S,17R)-10,13-di…

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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) 2.00 11.06 -16.1 0 3 0 43 338.447 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[7,8,9,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17 (8R,9S,10S,13R,14S,17R)-10,13-di…

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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) 2.00 11.14 -18.35 0 3 0 43 338.447 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[(7R,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[7,8,9,14,15,16-hexahydro-6H-cyclopenta S-[(7R,8R,9R,10S,13R,14S,17R)-10…

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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) 3.83 13.99 -19.04 0 4 0 60 454.632 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[(7R,8R,9R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[7,8,9,14,15,16-hexahydro-6H-cyclopenta S-[(7R,8R,9R,10S,13S,14S,17R)-10…

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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) 3.83 13.69 -21.2 0 4 0 60 454.632 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[7,8,9,14,15,16-hexahydro-6H-cyclopenta S-[(7R,8R,9S,10S,13R,14S,17R)-10…

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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) 3.83 13.78 -27.58 0 4 0 60 454.632 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: S-[(7R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[7,8,9,14,15,16-hexahydro-6H-cyclopenta S-[(7R,8R,9S,10S,13S,14S,17R)-10…

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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) 3.83 13.92 -25.74 0 4 0 60 454.632 3 ↓

Parameters Provided:

ring.id = 515865
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 = 515865 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=515865&filter.purchasability=annotated

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