ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3280	0.51	Binding ≤ 10μM
ACCN3-1-E	Amiloride-sensitive Cation Channel 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.50	Binding ≤ 10μM
AOC3-2-E	Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
SCNNA-1-E	Amiloride-sensitive Sodium Channel Alpha-subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	776	0.57	Binding ≤ 10μM
UROK-4-E	Urokinase-type Plasminogen Activator (cluster #4 Of 4), Eukaryotic	Eukaryotes	7000	0.48	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.48	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.37	-3.38	-10.68	8	8	0	159	229.631	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.37	-3.35	-39.89	7	8	-1	157	228.623	1	↓ MOL2 SDF SMILES Flexibase

13819928

Analogs

4942480

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-2-E	Diamine Oxidase (cluster #2 Of 4), Eukaryotic	Eukaryotes	8000	0.32	Binding ≤ 10μM
AOC2-1-E	Retina-specific Amine Oxidase, Copper Containing (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOC3-2-E	Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOFA-2-E	Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOFB-2-E	Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic	Eukaryotes	5500	0.33	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)	3.29	7.41	-10.8	1	4	0	53	294.354	2	↓ MOL2 SDF SMILES Flexibase

13819930

Analogs

4942480

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-2-E	Diamine Oxidase (cluster #2 Of 4), Eukaryotic	Eukaryotes	8000	0.32	Binding ≤ 10μM
AOC2-1-E	Retina-specific Amine Oxidase, Copper Containing (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOC3-2-E	Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOFA-2-E	Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOFB-2-E	Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic	Eukaryotes	5500	0.33	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)	3.29	7.43	-10.56	1	4	0	53	294.354	2	↓ MOL2 SDF SMILES Flexibase

27881356

Analogs

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Vendors

Princeton BioMolecular Research
- OSSL_834071

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOC2-1-E	Retina-specific Amine Oxidase, Copper Containing (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.55	Binding ≤ 10μM
AOC3-2-E	Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic	Eukaryotes	500	0.55	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)	0.03	4.87	-14.79	3	4	0	60	215.256	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = AOC3-2-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 'AOC3-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=AOC3-2-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<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": "AOC3-2-E",        
        "target.type": "B10"        

    });
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