UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,5R)-3-azido-5-(5-methyl-…

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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) 0.22 8.51 -60.85 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 6.14 -26.02 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,5R)-3-azido-5-(5-methyl-…

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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) 0.22 8.17 -60.25 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 5.8 -24.91 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,5S)-3-azido-5-(5-methyl-…

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) 0.22 8.08 -55.27 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 5.71 -20.28 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-3-azido-5-(5-methyl-…

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) 0.22 8.94 -60.43 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 6.57 -26.78 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3R,5S)-3-azido-5-(5-methyl-…

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) 0.22 7.75 -54.89 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 5.38 -20.18 1 15 0 178 610.603 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3R,5R)-3-azido-5-(5-methyl-…

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) 0.22 8.62 -65.93 2 15 1 179 611.611 7 ↓
Mid Mid (pH 6-8) 0.22 6.26 -32.77 1 15 0 178 610.603 7 ↓

Parameters Provided:

ring.id = 194616
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 = 194616 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194616&filter.purchasability=annotated

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