UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,6S)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-6-methyl-3-[(E)-N-[(4-phenylphenyl)methoxy]-C-propyl-carbon (3R,6S)-6-(5,5-dimethyl-1,3-diox…

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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) 6.55 13.44 -45.8 0 7 -1 89 492.592 8 ↓
Lo Low (pH 4.5-6) 5.97 14.67 -9.25 0 7 0 83 493.6 8 ↓
Lo Low (pH 4.5-6) 6.55 12.73 -13.28 1 7 0 87 493.6 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-6-methyl-3-[(E)-N-[(4-phenylphenyl)methoxy]-C-propyl-carbon (3R,6R)-6-(5,5-dimethyl-1,3-diox…

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) 6.55 13.56 -49.18 0 7 -1 89 492.592 8 ↓
Lo Low (pH 4.5-6) 6.55 12.86 -16.4 1 7 0 87 493.6 8 ↓
Lo Low (pH 4.5-6) 5.97 14.77 -11.17 0 7 0 83 493.6 8 ↓

Parameters Provided:

ring.id = 471560
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 = 471560 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471560&filter.purchasability=annotated

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