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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,8S,9R,10R,13S,14S)-13-methyl-17-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-5H-cyclopenta[a]phenant [(5R,8S,9R,10R,13S,14S)-13-methy…

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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) 2.61 5.59 -45.34 1 5 -1 84 350.46 2 ↓
Lo Low (pH 4.5-6) 2.61 5.13 -14.62 2 5 0 86 351.468 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,8S,9S,10R,13S,14S)-13-methyl-17-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-5H-cyclopenta[a]phenant [(5R,8S,9S,10R,13S,14S)-13-methy…

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) 2.61 5.38 -46.65 1 5 -1 84 350.46 2 ↓
Lo Low (pH 4.5-6) 2.61 4.93 -14.05 2 5 0 86 351.468 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,8R,9R,10R,13S,14S)-13-methyl-17-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-5H-cyclopenta[a]phenant [(5R,8R,9R,10R,13S,14S)-13-methy…

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) 2.61 5.7 -45.58 1 5 -1 84 350.46 2 ↓
Lo Low (pH 4.5-6) 2.61 5.24 -14.71 2 5 0 86 351.468 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R,8R,9S,10R,13S,14S)-13-methyl-17-oxo-6,7,8,9,10,11,12,14,15,16-decahydro-5H-cyclopenta[a]phenant [(5R,8R,9S,10R,13S,14S)-13-methy…

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) 2.61 5.7 -45.11 1 5 -1 84 350.46 2 ↓
Lo Low (pH 4.5-6) 2.61 5.24 -14.63 2 5 0 86 351.468 2 ↓

Parameters Provided:

ring.id = 93189
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 = 93189 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93189&filter.purchasability=annotated

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