UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43663857
43663857
43664151
43664151

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,3,16-tri (2S,3S,8R,9R,10S,13R,14S,16R,17R…

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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) 2.31 1.33 -15.42 5 7 0 135 518.691 4 ↓

Analogs

43663857
43663857
43664151
43664151

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,8R,9R,10S,13R,14S,16R,17S)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,3,16-tri (2S,3S,8R,9R,10S,13R,14S,16R,17S…

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) 2.31 2.78 -10.82 5 7 0 135 518.691 4 ↓

Analogs

43663857
43663857
43664151
43664151

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,8S,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,3,16-tri (2S,3S,8S,9R,10S,13R,14S,16R,17R…

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) 2.31 0.93 -15.23 5 7 0 135 518.691 4 ↓

Analogs

43663857
43663857
43664151
43664151

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,8S,9R,10S,13R,14S,16R,17S)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,3,16-tri (2S,3S,8S,9R,10S,13R,14S,16R,17S…

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) 2.31 2.44 -9.27 5 7 0 135 518.691 4 ↓

Parameters Provided:

ring.id = 484716
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 = 484716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=484716&filter.purchasability=annotated

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