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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4533914
4533914
4533915
4533915
5765073
5765073

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(aminomethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione 1-[5-(aminomethyl)-4-hydroxy-tet…

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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 2400 0.46 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) -2.00 -8.04 -58.77 5 7 1 111 242.255 2 ↓

Analogs

4533915
4533915
4533917
4533917
5765073
5765073
57195
57195

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(aminomethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione 1-[5-(aminomethyl)-4-hydroxy-tet…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 2400 0.46 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) -2.00 -7.75 -56.36 5 7 1 111 242.255 2 ↓

Analogs

4533917
4533917
5765073
5765073
4533914
4533914
57195
57195

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(aminomethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione 1-[5-(aminomethyl)-4-hydroxy-tet…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 2400 0.46 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) -2.00 -7.88 -56.77 5 7 1 111 242.255 2 ↓

Analogs

5765073
5765073
4533914
4533914
4533915
4533915

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(aminomethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione 1-[5-(aminomethyl)-4-hydroxy-tet…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 2400 0.46 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) -2.00 -7.6 -58.4 5 7 1 111 242.255 2 ↓

Parameters Provided:

annotation.name = KITH_RAT
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 'KITH\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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

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