UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6aS,10R,10aS)-10-(hydroxymethyl)-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-6a,7,8,9,10,10a-hex [(6aS,10R,10aS)-10-(hydroxymethy…

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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) 6.16 12.95 -10.83 2 6 0 71 562.795 12 ↓
Mid Mid (pH 6-8) 6.16 15.22 -45.16 3 6 1 72 563.803 12 ↓
Lo Low (pH 4.5-6) 6.16 15.62 -90.83 4 6 2 77 564.811 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6aS,10R,10aS)-10-(hydroxymethyl)-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-6a,7,8,9,10,10a-hex [(6aS,10R,10aS)-10-(hydroxymethy…

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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) 6.16 12.96 -11.2 2 6 0 71 562.795 12 ↓
Mid Mid (pH 6-8) 6.16 15.22 -44.06 3 6 1 72 563.803 12 ↓
Lo Low (pH 4.5-6) 6.16 15.6 -90.01 4 6 2 77 564.811 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6aS,10R,10aR)-10-(hydroxymethyl)-6,6-dimethyl-3-[(1S)-1-methyl-4-phenyl-butyl]-6a,7,8,9,10,10a-hex [(6aS,10R,10aR)-10-(hydroxymethy…

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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) 6.16 13.08 -11.71 2 6 0 71 562.795 12 ↓
Mid Mid (pH 6-8) 6.16 15.34 -45.84 3 6 1 72 563.803 12 ↓
Lo Low (pH 4.5-6) 6.16 15.67 -89.96 4 6 2 77 564.811 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6aS,10R,10aR)-10-(hydroxymethyl)-6,6-dimethyl-3-[(1R)-1-methyl-4-phenyl-butyl]-6a,7,8,9,10,10a-hex [(6aS,10R,10aR)-10-(hydroxymethy…

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) 6.16 13.07 -11.99 2 6 0 71 562.795 12 ↓
Mid Mid (pH 6-8) 6.16 15.33 -44.82 3 6 1 72 563.803 12 ↓
Lo Low (pH 4.5-6) 6.16 15.66 -89.4 4 6 2 77 564.811 12 ↓

Parameters Provided:

ring.id = 197134
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 = 197134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197134&filter.purchasability=annotated

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