UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7H-pyrrolo[2,3-d]pyrimidine-2,4-diol 7H-pyrrolo[2,3-d]pyrimidine-2,4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYPH-1-E Thymidine Phosphorylase (cluster #1 Of 2), Eukaryotic Eukaryotes 6300 0.66 Binding ≤ 10μM
TYPH-2-B Thymidine Phosphorylase (cluster #2 Of 2), Bacterial Bacteria 6500 0.66 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) -0.65 -0.47 -12.28 2 5 0 78 151.125 0 ↓
Ref Reference (pH 7) 0.10 -2.17 -41.45 2 5 -1 85 150.117 0 ↓
Mid Mid (pH 6-8) -0.36 -0.17 -12.3 3 5 0 82 151.125 0 ↓

Analogs

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Popular Name: USAN USAN

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYPH-1-E Thymidine Phosphorylase (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.65 Binding ≤ 10μM
TYPH-2-E Thymidine Phosphorylase (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.73 Binding ≤ 10μM
TYPH-2-B Thymidine Phosphorylase (cluster #2 Of 2), Bacterial Bacteria 20 0.67 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) 0.05 -0.92 -58.41 4 6 1 95 243.674 2 ↓
Mid Mid (pH 6-8) 0.51 -1.94 -41.95 3 6 0 98 242.666 2 ↓

Parameters Provided:

target.name = TYPH-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'TYPH-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=TYPH-1-E&target.type=B10&filter.purchasability=purchasable

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