UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,6aR,6bR,8aR,10R,12aR,14aS,14bS)-10-acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10, (4aS,6aR,6bR,8aR,10R,12aR,14aS,1…

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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) 7.43 16.81 -54.97 0 4 -1 66 497.74 3 ↓
Lo Low (pH 4.5-6) 7.43 14.93 -7.84 1 4 0 64 498.748 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aR,6aR,6aS,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6, (3S,4aR,6aR,6aS,8aS,12aR,14aR,14…

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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) 6.85 9.37 -2.97 2 2 0 40 442.728 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,6aR,6aS,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6, (3S,4aS,6aR,6aS,8aS,12aR,14aR,14…

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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) 6.85 9.39 -3.11 2 2 0 40 442.728 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aR,6aR,6aS,8aS,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6, (3S,4aR,6aR,6aS,8aS,12aR,14aS,14…

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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) 6.85 9.37 -3.07 2 2 0 40 442.728 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,6aR,6aS,8aS,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6, (3S,4aS,6aR,6aS,8aS,12aR,14aS,14…

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) 6.85 9.35 -3.22 2 2 0 40 442.728 1 ↓

Parameters Provided:

ring.id = 350037
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 = 350037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=350037&filter.purchasability=annotated

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