UCSF
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Analogs

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Popular Name: 2-amino-7-[(4-chloro-3-pyridyl)methyl]-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one 2-amino-7-[(4-chloro-3-pyridyl)m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 67 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 134.9 0.51 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 134.9 0.51 Binding ≤ 10μM

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) 1.06 3.58 -12.31 4 6 0 100 275.699 2 ↓

Analogs

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Popular Name: (3R)-3-(4-oxo-3,5-dihydropyrrolo[4,5-d]pyrimidin-7-yl)-3-(3-pyridyl)propanenitrile (3R)-3-(4-oxo-3,5-dihydropyrrolo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 38.9 0.52 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 38.9 0.52 Binding ≤ 10μM

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) -0.29 4.43 -19.77 2 6 0 98 265.276 3 ↓
Mid Mid (pH 6-8) 0.17 2.57 -52.78 1 6 -1 101 264.268 3 ↓
Lo Low (pH 4.5-6) -0.29 4.73 -53.76 3 6 1 99 266.284 3 ↓

Analogs

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Popular Name: (3S)-3-(4-oxo-3,5-dihydropyrrolo[4,5-d]pyrimidin-7-yl)-3-(3-pyridyl)propanenitrile (3S)-3-(4-oxo-3,5-dihydropyrrolo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 38.9 0.52 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 38.9 0.52 Binding ≤ 10μM

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) -0.29 4.44 -20.37 2 6 0 98 265.276 3 ↓
Mid Mid (pH 6-8) 0.17 2.57 -58.69 1 6 -1 101 264.268 3 ↓
Lo Low (pH 4.5-6) -0.29 4.73 -59.99 3 6 1 99 266.284 3 ↓

Parameters Provided:

ring.id = 228447
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 = 228447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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