ZINC 12

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

20241

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Popular Name: Mefenamic acid Mefenamic acid

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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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

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

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

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "CTRA-2-E",        
        "target.type": "B10"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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