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Popular Name: Fluconazole Fluconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP121-1-B Cytochrome P450 121 (cluster #1 Of 1), Bacterial Bacteria 6000 0.33 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.43 Binding ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 4030 0.34 Binding ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 1), Other Other 500 0.40 Binding ≤ 10μM
Z50347-1-O Saccharomyces Cerevisiae (cluster #1 Of 3), Other Other 3500 0.35 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 7350 0.33 Functional ≤ 10μM
Z50436-1-O Filobasidiella Neoformans (cluster #1 Of 3), Other Other 8500 0.32 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 800 0.39 Functional ≤ 10μM
Z50444-1-O Candida Parapsilosis (cluster #1 Of 2), Other Other 3400 0.35 Functional ≤ 10μM
Z50446-1-O Candida Tropicalis (cluster #1 Of 2), Other Other 4300 0.34 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 2700 0.35 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) -0.12 9.22 -12.26 1 7 0 82 306.276 5 ↓

Parameters Provided:

annotation.name = CP121_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 'CP121\\_MYCTU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=CP121_MYCTU&filter.purchasability=purchasable

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