UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S,3S,5R)-3-hydroxy-5-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethyl]tetrahydrofuran-2-yl]methyl [(2S,3S,5R)-3-hydroxy-5-[2-(5-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 2700 0.34 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) -1.82 -0.4 -143.1 2 10 -2 157 348.248 6 ↓
Mid Mid (pH 6-8) -1.82 -1.56 -52.81 3 10 -1 154 349.256 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,5S)-3-hydroxy-5-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethyl]tetrahydrofuran-2-yl]methyl [(2S,3S,5S)-3-hydroxy-5-[2-(5-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 2700 0.34 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) -1.82 -0.41 -158.36 2 10 -2 157 348.248 6 ↓
Mid Mid (pH 6-8) -1.82 -1.56 -62.57 3 10 -1 154 349.256 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R,5R)-3-hydroxy-5-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethyl]tetrahydrofuran-2-yl]methyl [(2S,3R,5R)-3-hydroxy-5-[2-(5-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 2700 0.34 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) -1.82 -0.63 -138.28 2 10 -2 157 348.248 6 ↓
Mid Mid (pH 6-8) -1.82 -1.78 -49.88 3 10 -1 154 349.256 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R,5S)-3-hydroxy-5-[2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)ethyl]tetrahydrofuran-2-yl]methyl [(2S,3R,5S)-3-hydroxy-5-[2-(5-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 2700 0.34 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) -1.82 -0.61 -156.32 2 10 -2 157 348.248 6 ↓
Mid Mid (pH 6-8) -1.82 -1.76 -61.84 3 10 -1 154 349.256 6 ↓

Parameters Provided:

ring.id = 60874
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 60874 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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