UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5411330
5411330

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Popular Name: 5'-Azido-5'-deoxythymidine 5'-Azido-5'-deoxythymidine

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KTHY-1-B Thymidylate Kinase (cluster #1 Of 1), Bacterial Bacteria 7000 0.38 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) -0.10 -5.47 -14.63 2 9 0 134 267.245 3 ↓

Analogs

4336854
4336854
4534241
4534241
11616531
11616531
1063
1063

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Popular Name: 5-bromo-2'-deoxyuridine 5-bromo-2'-deoxyuridine

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And 29 More

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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 5060 0.44 Binding ≤ 10μM
KTHY-1-B Thymidylate Kinase (cluster #1 Of 1), Bacterial Bacteria 5000 0.44 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) -1.07 -3.82 -14.97 3 7 0 105 307.1 2 ↓
Hi High (pH 8-9.5) -0.61 -6.53 -52.86 2 7 -1 108 306.092 2 ↓

Analogs

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Popular Name: 3'-Azido-3'-deoxythymidine 5'-monophosphate sodium salt 3'-Azido-3'-deoxythymidine 5'-mo…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KTHY-1-E Thymidylate Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
KTHY-1-B Thymidylate Kinase (cluster #1 Of 1), Bacterial Bacteria 10000 0.30 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 10 0.49 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) -0.77 -1.81 -146.42 1 12 -2 186 345.208 5 ↓

Analogs

6523446
6523446
1532628
1532628

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Popular Name: 5-Thymidylic acid 5-Thymidylic acid

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And 11 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 7300 0.34 Binding ≤ 10μM
KTHY-1-B Thymidylate Kinase (cluster #1 Of 1), Bacterial Bacteria 4500 0.36 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) -2.10 -5.78 -152.67 2 10 -2 156 320.194 4 ↓

Analogs

13515193
13515193
16052715
16052715
402823
402823
2020064
2020064

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Popular Name: 5-CHLORO-2'-DEOXYURIDINE 5-CHLORO-2'-DEOXYURIDINE

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KTHY-1-B Thymidylate Kinase (cluster #1 Of 1), Bacterial Bacteria 10000 0.41 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) -1.20 -7.72 -14.85 3 7 0 104 262.649 2 ↓

Parameters Provided:

annotation.name = KTHY_MYCTU
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 'KTHY\\_MYCTU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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

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