UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10S,13R,14S)-13-ethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1, (8S,9S,10S,13R,14S)-13-ethylspir…

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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) 4.10 9.95 -10.26 0 3 0 36 342.479 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10S,13S,14S)-13-ethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1, (8S,9S,10S,13S,14S)-13-ethylspir…

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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) 4.10 10.09 -7.57 0 3 0 36 342.479 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,13R,14S)-13-ethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1, (8S,9R,10S,13R,14S)-13-ethylspir…

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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) 4.10 10.15 -9.24 0 3 0 36 342.479 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10S,13S,14S)-13-ethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1, (8S,9R,10S,13S,14S)-13-ethylspir…

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) 4.10 10.21 -7.58 0 3 0 36 342.479 1 ↓

Parameters Provided:

ring.id = 198003
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 = 198003 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198003&filter.purchasability=annotated

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