UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

192016
192016

Draw Identity 99% 90% 80% 70%

Popular Name: (8aR,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic (8aR,9R,10R,10aS)-1,2,3,4,5,6,7,…

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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) 3.37 10.18 -144.7 0 4 -2 80 276.332 2 ↓
Mid Mid (pH 6-8) 3.37 8.19 -52.62 1 4 -1 77 277.34 2 ↓
Lo Low (pH 4.5-6) 3.37 6.22 -7.28 2 4 0 75 278.348 2 ↓

Analogs

193313
193313

Draw Identity 99% 90% 80% 70%

Popular Name: (8aS,9R,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic (8aS,9R,10S,10aR)-10-benzoyl-1,2…

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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) 5.27 11.49 -49.27 0 3 -1 57 337.439 3 ↓

Analogs

193313
193313

Draw Identity 99% 90% 80% 70%

Popular Name: (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic (8aS,9S,10S,10aR)-10-benzoyl-1,2…

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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) 5.27 12.87 -61.03 0 3 -1 57 337.439 3 ↓

Analogs

193313
193313

Draw Identity 99% 90% 80% 70%

Popular Name: (8aR,9R,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylic (8aR,9R,10S,10aR)-10-benzoyl-1,2…

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) 5.27 11.84 -51.17 0 3 -1 57 337.439 3 ↓

Parameters Provided:

ring.id = 48995
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 = 48995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=48995&filter.purchasability=annotated

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