UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6R,6aR,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6R,6aR,10S,10aR,10bS…

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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) 2.68 9.58 -41.7 4 8 1 118 508.676 5 ↓
Hi High (pH 8-9.5) 2.68 7.43 -6.08 3 8 0 117 507.668 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aR,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aR,10S,10aR,10bS…

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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) 2.68 9.27 -42.83 4 8 1 118 508.676 5 ↓
Hi High (pH 8-9.5) 2.68 7.12 -7.53 3 8 0 117 507.668 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aR,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aR,10S,10aR,10bS…

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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) 2.68 8.5 -46.42 4 8 1 118 508.676 5 ↓
Hi High (pH 8-9.5) 2.68 6.34 -7.92 3 8 0 117 507.668 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6S,6aR,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6S,6aR,10S,10aR,10bS…

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) 2.68 8.86 -44.05 4 8 1 118 508.676 5 ↓
Hi High (pH 8-9.5) 2.68 6.71 -7.92 3 8 0 117 507.668 5 ↓

Parameters Provided:

ring.id = 513827
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 = 513827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513827&filter.purchasability=annotated

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