UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[3-[(2-amino-6-methyl-3-pyridyl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol 2-[3-[(2-amino-6-methyl-3-pyridy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TKT-1-E Transketolase (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.58 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) -2.61 3.64 -35.63 3 4 1 63 264.374 4 ↓

Analogs

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Popular Name: (3H)-Thiazolone, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-; 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-(3H)-thiazolone; 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol (3H)-Thiazolone, 3-((4-amino-2-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TKT-1-E Transketolase (cluster #1 Of 1), Eukaryotic Eukaryotes 2710 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) -0.27 -4.5 -13.38 3 6 0 94 280.353 4 ↓
Lo Low (pH 4.5-6) -0.27 -4.38 -35.25 4 6 1 95 281.361 4 ↓

Analogs

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Popular Name: 5-benzyl-3-(4-chlorophenyl)-4H-pyrazolo[5,1-b]pyrimidin-7-one 5-benzyl-3-(4-chlorophenyl)-4H-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TKT-1-E Transketolase (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.32 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) 5.30 10.59 -39.78 0 4 -1 53 334.786 3 ↓

Parameters Provided:

target.name = TKT-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 'TKT-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=TKT-1-E&target.type=B10&filter.purchasability=purchasable

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