UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44264742
44264742
43481798
43481798
43481801
43481801

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Popular Name: 3-(2-hydroxyethoxymethyl)-6-oct-1-ynyl-furo[2,3-d]pyrimidin-2-one 3-(2-hydroxyethoxymethyl)-6-oct-…

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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) 3.01 2.97 -29.42 1 6 0 77 318.373 8 ↓

Analogs

43491057
43491057
43491194
43491194

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Popular Name: 6-dec-1-ynyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]furo[2,3-d]pyrimid 6-dec-1-ynyl-3-[(2R,3S,4S,5R)-3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 3700 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50527 Z50527 Human Herpesvirus 3 3700 0.26 Functional ≤ 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) 3.61 0.89 -28.19 3 8 0 118 404.463 8 ↓

Analogs

43470123
43470123
43470272
43470272
43470287
43470287
43989825
43989825
43990559
43990559

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Popular Name: 3-(2-hydroxyethoxymethyl)-6-phenyl-furo[2,3-d]pyrimidin-2-one 3-(2-hydroxyethoxymethyl)-6-phen…

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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) 1.53 0.53 -30.57 1 6 0 77 286.287 5 ↓

Analogs

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Popular Name: 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-(3-hydroxyphenyl)furo[2,3-d]pyrimid 3-[(2R,4S,5R)-4-hydroxy-5-(hydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 2600 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KITH_VZVD P09250 Thymidine Kinase, Vzvd 2600 0.31 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) 0.58 -3.87 -29.77 3 8 0 118 344.323 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-octyl-3H-furo[2,3-d]pyrimidin-2-one 6-octyl-3H-furo[2,3-d]pyrimidin-…

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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) 4.18 4.65 -20.58 1 4 0 59 248.326 7 ↓
Hi High (pH 8-9.5) 4.63 2.74 -52.38 0 4 -1 62 247.318 7 ↓

Analogs

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Popular Name: 6-propyl-3H-furo[2,3-d]pyrimidin-2-one 6-propyl-3H-furo[2,3-d]pyrimidin…

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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) 1.60 0.74 -20.56 1 4 0 59 178.191 2 ↓
Hi High (pH 8-9.5) 2.05 -1.15 -52.44 0 4 -1 62 177.183 2 ↓

Analogs

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Popular Name: 6-decyl-3H-furo[2,3-d]pyrimidin-2-one 6-decyl-3H-furo[2,3-d]pyrimidin-…

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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) 5.19 6.21 -20.52 1 4 0 59 276.38 9 ↓
Hi High (pH 8-9.5) 5.64 4.32 -52.37 0 4 -1 62 275.372 9 ↓

Analogs

43382051
43382051
43382052
43382052
43382053
43382053
43382083
43382083
43382084
43382084

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Popular Name: 3-[(2R,4S,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-6-octyl-furo[2,3-d]pyrimidin-2-one 3-[(2R,4S,5S)-4-hydroxy-5-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 8 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50527 Z50527 Human Herpesvirus 3 24 0.41 Functional ≤ 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) 3.05 1.86 -26.6 2 7 0 98 364.442 9 ↓

Analogs

43382051
43382051
43382052
43382052
43382053
43382053
43382083
43382083
43382084
43382084

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Popular Name: 3-[(2S,4S,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-6-octyl-furo[2,3-d]pyrimidin-2-one 3-[(2S,4S,5S)-4-hydroxy-5-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 8 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50527 Z50527 Human Herpesvirus 3 24 0.41 Functional ≤ 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) 3.05 0.99 -15.5 2 7 0 98 364.442 9 ↓

Parameters Provided:

ring.id = 4011
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 = 4011 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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