UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-(4-butylphenyl)-3-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]thieno[2,3-d]pyrimid 6-(4-butylphenyl)-3-[(2S,4S,5S)-…

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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 28 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50527 Z50527 Human Herpesvirus 3 20 0.38 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) 3.59 3.67 -13.97 2 6 0 85 400.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 28 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50527 Z50527 Human Herpesvirus 3 20 0.38 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) 3.59 4.54 -25.1 2 6 0 85 400.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 28 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50527 Z50527 Human Herpesvirus 3 20 0.38 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) 3.59 3.44 -15.48 2 6 0 85 400.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 28 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50527 Z50527 Human Herpesvirus 3 20 0.38 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) 3.59 4.34 -31.7 2 6 0 85 400.5 6 ↓

Parameters Provided:

ring.id = 511094
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 = 511094 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=511094&filter.purchasability=annotated

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