UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: cyclononane-1,1-diol cyclononane-1,1-diol

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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) 2.53 1.07 -3.75 2 2 0 40 158.241 0 ↓

Analogs

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Popular Name: (1S,2S,4S,5S,7S,8S)-2,5,8-triphenylcyclononane-1,4,7-triol (1S,2S,4S,5S,7S,8S)-2,5,8-triphe…

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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) 5.25 10.67 -4.85 3 3 0 61 402.534 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S,5S,7S,8R)-2,5,8-triphenylcyclononane-1,4,7-triol (1S,2S,4S,5S,7S,8R)-2,5,8-triphe…

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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) 5.25 10.47 -4.44 3 3 0 61 402.534 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S,5S,7S,8S)-2,5,8-triphenylcyclononane-1,4,7-triol (1R,2S,4S,5S,7S,8S)-2,5,8-triphe…

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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) 5.25 9.27 -6.67 3 3 0 61 402.534 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S,5S,7S,8R)-2,5,8-triphenylcyclononane-1,4,7-triol (1R,2S,4S,5S,7S,8R)-2,5,8-triphe…

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) 5.25 8.52 -6.02 3 3 0 61 402.534 3 ↓

Parameters Provided:

ring.id = 196013
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 = 196013 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=196013&filter.purchasability=annotated

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