UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: (3S)-4-(furan-2-carbonyl)-N-(2-furylmethyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3S)-4-(furan-2-carbonyl)-N-(2-f…

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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) 1.15 5.44 -17.07 1 9 0 105 429.473 5 ↓

Analogs

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Popular Name: (3R)-4-(furan-2-carbonyl)-N-(2-furylmethyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3R)-4-(furan-2-carbonyl)-N-(2-f…

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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) 1.15 5.53 -18.41 1 9 0 105 429.473 5 ↓

Analogs

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Popular Name: (3S)-4-(furan-2-carbonyl)-N-(2-furylmethyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-4-(furan-2-carbonyl)-N-(2-f…

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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) 1.68 6.33 -16.6 1 9 0 105 443.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(furan-2-carbonyl)-N-(2-furylmethyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-4-(furan-2-carbonyl)-N-(2-f…

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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) 1.68 6.53 -15.56 1 9 0 105 443.5 6 ↓

Parameters Provided:

ring.id = 21109
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 = 21109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=21109&filter.purchasability=annotated

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