UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: MI) MI)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 15 0.55 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) 2.14 -3.54 -12.4 4 6 0 96 339.193 4 ↓

Analogs

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Popular Name: N1-{5-[(5-chloro-1,3-benzothiazol-2-yl)thio]-1,3,4-thiadiazol-2-yl}-3,4-dichlorobenzamide N1-{5-[(5-chloro-1,3-benzothiazo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRC-2-E Chymotrypsin C (cluster #2 Of 4), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
AMPC-2-B Beta-lactamase (cluster #2 Of 6), Bacterial Bacteria 500 0.33 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) 6.46 -2.82 -17.64 1 5 0 67 473.819 4 ↓

Analogs

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Popular Name: Iclaprim Iclaprim

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 2 0.47 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 3 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) 2.39 -2.68 -13.82 4 7 0 105 354.41 5 ↓
Mid Mid (pH 6-8) 2.39 -2.49 -43.52 5 7 1 106 355.418 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Iclaprim Iclaprim

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 3 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) 2.39 -2.65 -13.66 4 7 0 105 354.41 5 ↓
Mid Mid (pH 6-8) 2.39 -2.46 -41.86 5 7 1 106 355.418 5 ↓

Parameters Provided:

target.name = DYR-3-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 'DYR-3-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=DYR-3-E&target.type=B10&filter.purchasability=purchasable

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