UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,7S)-7-amino-2-[(3R,6S)-2,6-dihydroxy-3-methoxy-6-methyl-cyclohexene-1-carbonyl]-2-methyl-1,3-oxa (2R,7S)-7-amino-2-[(3R,6S)-2,6-d…

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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) -1.56 0.78 -45.16 4 9 -1 151 355.367 2 ↓
Mid Mid (pH 6-8) -1.56 1.17 -74.1 5 9 0 153 356.375 2 ↓
Lo Low (pH 4.5-6) -1.56 -2.97 -69.94 6 9 1 150 357.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,7S)-7-amino-2-[(3R,6S)-2,6-dihydroxy-3-methoxy-6-methyl-cyclohexene-1-carbonyl]-2-methyl-1,3-oxa (2S,7S)-7-amino-2-[(3R,6S)-2,6-d…

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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) -1.56 -0.8 -32.41 4 9 -1 151 355.367 2 ↓
Mid Mid (pH 6-8) -1.56 -1.25 -37.96 5 9 0 153 356.375 3 ↓
Mid Mid (pH 6-8) -1.56 -1.47 -44.84 5 9 0 153 356.375 2 ↓

Parameters Provided:

ring.id = 8996
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 = 8996 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=8996&filter.purchasability=annotated

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