UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-amino-1-[(1R,2R,3S,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidin-2-one 4-amino-1-[(1R,2R,3S,4R)-2-fluor…

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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) -1.28 -3.3 -24.37 4 6 0 101 243.238 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-[(1S,2R,3S,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidin-2-one 4-amino-1-[(1S,2R,3S,4R)-2-fluor…

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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) -1.28 -3.32 -20.99 4 6 0 101 243.238 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-[(1R,2R,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidin-2-one 4-amino-1-[(1R,2R,3S,4S)-2-fluor…

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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) -1.28 -3.63 -17.71 4 6 0 101 243.238 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-[(1S,2R,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidin-2-one 4-amino-1-[(1S,2R,3S,4S)-2-fluor…

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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) -1.28 -3.45 -17.88 4 6 0 101 243.238 2 ↓

Analogs

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Popular Name: 3-(1-cyclopentyl-4,6-dimethyl-2-oxo-pyrimidin-5-yl)propanoic 3-(1-cyclopentyl-4,6-dimethyl-2-…

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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) 1.66 6.52 -48.61 0 5 -1 75 263.317 4 ↓

Analogs

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Popular Name: 2-(1-cyclopentyl-4,6-dimethyl-2-oxo-pyrimidin-5-yl)acetic 2-(1-cyclopentyl-4,6-dimethyl-2-…

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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) 1.14 5.81 -50.16 0 5 -1 75 249.29 3 ↓
Lo Low (pH 4.5-6) 1.14 6.92 -35.99 1 5 0 76 250.298 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-[(1R,2S,4S)-4-fluoro-2-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidin-2-one 4-amino-1-[(1R,2S,4S)-4-fluoro-2…

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) -1.30 -2.39 -22.06 4 6 0 101 243.238 2 ↓

Parameters Provided:

ring.id = 515880
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 = 515880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=515880&filter.purchasability=annotated

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