UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Benzyl benzoate Benzyl benzoate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRA-2-E Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.75 Binding ≤ 10μM
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
MDHC-2-E Malate Dehydrogenase Cytoplasmic (cluster #2 Of 2), Eukaryotic Eukaryotes 24 0.67 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.71 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) 3.70 9.11 -6.44 0 2 0 26 212.248 4 ↓

Analogs

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Popular Name: Mefenamic acid Mefenamic acid

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Vendors

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRA-2-E Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.66 Binding ≤ 10μM
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 3 0.66 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) 4.77 8.87 -53 1 3 -1 52 240.282 3 ↓

Parameters Provided:

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

Permalink

//zinc12.docking.org/results/combination?target.name=CTRA-2-E&target.type=B10&filter.purchasability=purchasable

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