UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40767411
40767411
40767413
40767413
40767416
40767416
34577291
34577291
34577292
34577292

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aS,5S,8aR)-1-hydroxy-6-(hydroxymethyl)-1,4,4-trimethyl-2,3,3a,5,8,8a-h (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aS…

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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) 5.01 3.45 -7.86 4 5 0 90 492.741 4 ↓

Analogs

40767413
40767413
40767416
40767416
34577291
34577291
34577292
34577292

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aS,5R,8aR)-1-hydroxy-6-(hydroxymethyl)-1,4,4-trimethyl-2,3,3a,5,8,8a-h (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aS…

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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) 5.01 4.05 -8.57 4 5 0 90 492.741 4 ↓

Analogs

40767416
40767416
34577291
34577291
34577292
34577292

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aS,5S,8aS)-1-hydroxy-6-(hydroxymethyl)-1,4,4-trimethyl-2,3,3a,5,8,8a-h (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aS…

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) 5.01 4.04 -8.43 4 5 0 90 492.741 4 ↓

Analogs

34577291
34577291
34577292
34577292

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aS,5R,8aS)-1-hydroxy-6-(hydroxymethyl)-1,4,4-trimethyl-2,3,3a,5,8,8a-h (3R,5aR,6R,7S,9aR)-6-[2-[(1R,3aS…

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) 5.01 4.03 -7.92 4 5 0 90 492.741 4 ↓

Parameters Provided:

ring.id = 516822
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 = 516822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=516822&filter.purchasability=annotated

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