UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3984032
3984032
4245721
4245721
4529568
4529568
8698272
8698272
2219
2219

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Popular Name: Trifluridine Trifluridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 2000 0.40 Binding ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 1700 0.40 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) -0.99 -3.42 -16.36 3 7 0 105 296.201 3 ↓
Mid Mid (pH 6-8) -0.53 -6.08 -53.32 2 7 -1 108 295.193 3 ↓

Analogs

25057
25057
3871113
3871113
3871112
3871112
57318
57318

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Popular Name: Edoxudine Edoxudine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 150 0.53 Binding ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2100 0.44 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) -0.97 -3.02 -16.67 3 7 0 105 256.258 3 ↓

Analogs

537850
537850

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Popular Name: DNC013530 DNC013530

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 2000 0.47 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) -0.80 -10.03 -12.45 3 7 0 104 354.1 2 ↓

Analogs

1842580
1842580
2545102
2545102
2572653
2572653
3831529
3831529
5765078
5765078

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Popular Name: Thymidine Thymidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.62 Binding ≤ 10μM
KITH-1-E Thymidine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.47 Functional ≤ 10μM
A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 4100 0.44 Binding ≤ 10μM
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 1000 0.49 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 300 0.54 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 0 0.00 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) -1.43 -3.77 -16.41 3 7 0 105 242.231 2 ↓

Analogs

537850
537850

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Popular Name: Idoxuridine Idoxuridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.58 Binding ≤ 10μM
A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 1500 0.48 Binding ≤ 10μM
Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 2), Other Other 400 0.53 Binding ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 3980 0.44 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 400 0.53 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 7100 0.42 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2800 0.46 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 5400 0.43 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) -0.80 -3.35 -14.11 3 7 0 105 354.1 2 ↓
Hi High (pH 8-9.5) -0.34 -6.06 -51.55 2 7 -1 108 353.092 2 ↓

Parameters Provided:

annotation.name = A3RLP8_CHV1
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'A3RLP8\\_CHV1' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=A3RLP8_CHV1&filter.purchasability=purchasable

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