UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Citric acid Citric acid

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH4-6-E Carbonic Anhydrase IV (cluster #6 Of 16), Eukaryotic Eukaryotes 99 0.75 Binding ≤ 10μM
AROQ-1-B 3-dehydroquinate Dehydratase (cluster #1 Of 1), Bacterial Bacteria 2500 0.60 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) -1.98 3.22 -217.8 1 7 -3 141 189.099 5 ↓
Mid Mid (pH 6-8) -1.98 1.24 -131.87 2 7 -2 138 190.107 5 ↓
Lo Low (pH 4.5-6) -1.98 -0.74 -64.58 3 7 -1 135 191.115 5 ↓

Parameters Provided:

target.name = AROQ-1-B
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 'AROQ-1-B' 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=AROQ-1-B&target.type=B10&filter.purchasability=purchasable

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