UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: Triclosan Triclosan

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-2-E Carbonyl Reductase [NADPH] 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
Q6UCJ9-1-E Enoyl-acyl Carrier Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.63 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
Q9BJJ9-3-E Enoyl-ACP Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 200 0.55 Binding ≤ 10μM
FABI-2-B Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 2), Bacterial Bacteria 70 0.59 Binding ≤ 10μM
INHA-4-B Enoyl-[acyl-carrier-protein] Reductase (cluster #4 Of 4), Bacterial Bacteria 3000 0.45 Binding ≤ 10μM
Z50212-3-O Escherichia Coli (cluster #3 Of 7), Other Other 750 0.50 Functional ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 774 0.50 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) 5.13 6.75 -4 1 2 0 29 289.545 2 ↓
Mid Mid (pH 6-8) 5.13 7.67 -38.31 0 2 -1 32 288.537 2 ↓

Parameters Provided:

target.name = Q9BJJ9-3-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 'Q9BJJ9-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q9BJJ9-3-E&target.type=B10&filter.purchasability=purchasable

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