UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

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 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

39052274
39052274

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006292 DNC006292

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYPH-2-E Thymidine Phosphorylase (cluster #2 Of 2), Eukaryotic Eukaryotes 8300 0.71 Binding ≤ 10μM
TYPH-1-B Thymidine Phosphorylase (cluster #1 Of 2), Bacterial Bacteria 4000 0.76 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) -0.47 -1.96 -12.35 4 5 0 92 161.548 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-5-bromopyrimidine-2,4(1H,3H)-dione 6-amino-5-bromopyrimidine-2,4(1H…

Find On: PubMed — Wikipedia — Google

Vendors

And 26 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYPH-2-E Thymidine Phosphorylase (cluster #2 Of 2), Eukaryotic Eukaryotes 6800 0.72 Binding ≤ 10μM
TYPH-2-B Thymidine Phosphorylase (cluster #2 Of 2), Bacterial Bacteria 800 0.85 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) -0.33 -1.83 -12.14 4 5 0 92 205.999 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: USAN USAN

Find On: PubMed — Wikipedia — Google

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:

annotation.name = TYPH_ECOLI
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 'TYPH\\_ECOLI' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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

Embed Link to Results