UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38569840
38569840
38569841
38569841
38569842
38569842
9350173
9350173
15958785
15958785

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,4aR,8aS,9aR)-3-[[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylene-2-oxo-3a,4,4a,6,7,8,9,9a-octahy (3S,3aS,4aR,8aS,9aR)-3-[[[(3S,3a…

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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) 3.88 13.29 -12.11 1 6 0 76 497.676 4 ↓

Analogs

9350173
9350173
15958785
15958785

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aR,8aS,9aR)-3-[[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylene-2-oxo-3a,4,4a,6,7,8,9,9a-octahy (3S,3aR,4aR,8aS,9aR)-3-[[[(3S,3a…

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) 3.88 13.44 -13.32 1 6 0 76 497.676 4 ↓

Analogs

9350173
9350173
15958785
15958785

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aS,4aR,8aS,9aS)-3-[[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylene-2-oxo-3a,4,4a,6,7,8,9,9a-octahy (3S,3aS,4aR,8aS,9aS)-3-[[[(3S,3a…

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) 3.88 13.53 -13.07 1 6 0 76 497.676 4 ↓

Analogs

9350173
9350173
15958785
15958785

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,4aR,8aS,9aS)-3-[[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylene-2-oxo-3a,4,4a,6,7,8,9,9a-octahy (3S,3aR,4aR,8aS,9aS)-3-[[[(3S,3a…

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) 3.88 13.41 -11.9 1 6 0 76 497.676 4 ↓

Parameters Provided:

ring.id = 590864
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 = 590864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590864&filter.purchasability=annotated

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