UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

592086
592086

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,4S,5S)-4,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]-5-iodo-pyrimidine-2,4-dione 1-[(3S,4S,5S)-4,5-bis(hydroxymet…

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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) -0.67 -2.8 -9.68 3 7 0 105 368.127 3 ↓
Hi High (pH 8-9.5) -0.22 -5.5 -44.78 2 7 -1 108 367.119 3 ↓

Analogs

592086
592086

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R,4S,5S)-4,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]-5-iodo-pyrimidine-2,4-dione 1-[(3R,4S,5S)-4,5-bis(hydroxymet…

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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) -0.67 -3.42 -17.74 3 7 0 105 368.127 3 ↓
Hi High (pH 8-9.5) -0.22 -6.13 -54.42 2 7 -1 108 367.119 3 ↓

Analogs

592086
592086

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S,4S,5R)-4,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]-5-iodo-pyrimidine-2,4-dione 1-[(3S,4S,5R)-4,5-bis(hydroxymet…

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) -0.67 -3.34 -10.88 3 7 0 105 368.127 3 ↓
Hi High (pH 8-9.5) -0.22 -6.04 -44.81 2 7 -1 108 367.119 3 ↓

Parameters Provided:

ring.id = 590245
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 = 590245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590245&filter.purchasability=annotated

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