UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Fosmidomycin Fosmidomycin

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DXR-2-B 1-deoxyxylulose-5-phosphate Reductoisomerase (cluster #2 Of 2), Bacterial Bacteria 21 0.98 Binding ≤ 10μM
Z50212-4-O Escherichia Coli (cluster #4 Of 7), Other Other 220 0.85 Functional ≤ 10μM
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 480 0.80 Functional ≤ 10μM
Z50426-2-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #2 Of 9), Other Other 3700 0.69 Functional ≤ 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) -1.58 -1.63 -45.27 2 6 -1 101 182.092 4 ↓

Analogs

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Popular Name: Antibiotic FR-900098 Antibiotic FR-900098

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DXR-2-B 1-deoxyxylulose-5-phosphate Reductoisomerase (cluster #2 Of 2), Bacterial Bacteria 160 0.79 Binding ≤ 10μM
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 430 0.74 Functional ≤ 10μM
Z50426-2-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #2 Of 9), Other Other 420 0.74 Functional ≤ 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) -1.60 -2.13 -48.67 2 6 -1 101 196.119 4 ↓

Parameters Provided:

annotation.name = DXR_MYCTU
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 'DXR\\_MYCTU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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

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