UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12402558
12402558
12402559
12402559
12402560
12402560
15056082
15056082
15056084
15056084

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,6R,8S,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f] (3aS,4aR,6R,8S,8aR,9aR)-6,8-dihy…

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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) 0.39 -0.19 -9.36 2 4 0 67 264.321 0 ↓

Analogs

12402559
12402559
12402560
12402560
15056082
15056082
15056084
15056084
15056087
15056087

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,6R,8S,8aS,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f] (3aS,4aR,6R,8S,8aS,9aR)-6,8-dihy…

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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) 0.39 -2.42 -11.29 2 4 0 67 264.321 0 ↓

Analogs

12402560
12402560
15056082
15056082
15056084
15056084
15056087
15056087
15056089
15056089

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,6R,8S,8aR,9aS)-6,8-dihydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f] (3aS,4aR,6R,8S,8aR,9aS)-6,8-dihy…

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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) 0.39 -2.03 -12.63 2 4 0 67 264.321 0 ↓

Analogs

15056082
15056082
15056084
15056084
15056087
15056087
15056089
15056089
4098119
4098119

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4aR,6R,8S,8aS,9aS)-6,8-dihydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f] (3aS,4aR,6R,8S,8aS,9aS)-6,8-dihy…

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) 0.39 -2.08 -14.33 2 4 0 67 264.321 0 ↓

Parameters Provided:

ring.id = 101280
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 = 101280 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101280&filter.purchasability=annotated

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