UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-bicyclo[3.1.0]hexanyl]methyl [(1S,2R,3S,4R,5R)-2-(2,4-dioxopy…

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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) -4.00 -2.73 -256.47 3 13 -3 217 411.176 6 ↓
Mid Mid (pH 6-8) -4.00 -3.89 -135.92 4 13 -2 214 412.184 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-bicyclo[3.1.0]hexanyl]methyl [(1R,2R,3R,4S,5S)-2-(2,4-dioxopy…

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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) -4.00 -1.66 -242.88 3 13 -3 217 411.176 6 ↓
Mid Mid (pH 6-8) -4.00 -2.81 -126.69 4 13 -2 214 412.184 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,3R,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-bicyclo[3.1.0]hexanyl]methyl [(1R,2S,3R,4S,5S)-2-(2,4-dioxopy…

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) -4.00 -2.76 -255.74 3 13 -3 217 411.176 6 ↓
Mid Mid (pH 6-8) -4.00 -3.92 -135.43 4 13 -2 214 412.184 6 ↓

Parameters Provided:

ring.id = 223826
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 = 223826 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223826&filter.purchasability=annotated

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