ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	8700	1.01	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	1900	1.14	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	2800	1.11	Binding ≤ 10μM
P4K2A-1-E	PI4-kinase Type II (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
P4K2B-1-E	PI4-kinase Type II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
PI4KA-1-E	PI4-kinase Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
PI4KB-2-E	PI4-kinase Beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	7100	1.03	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)	0.52	1.48	-4.52	2	2	0	39	94.117	0	↓ MOL2 SDF SMILES Flexibase

87515

Analogs

1319977
4261785
4336853
4347645
12958512

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8400	0.32	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)	0.08	-8.15	-10.95	3	9	0	117	307.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.68	-8.01	-34.33	4	9	1	119	308.318	2	↓ MOL2 SDF SMILES Flexibase

171553

Analogs

1319977
4261785
4336853
4347645
12958512

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8400	0.32	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)	0.08	-7.5	-11.09	3	9	0	117	307.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.68	-7.36	-38.79	4	9	1	119	308.318	2	↓ MOL2 SDF SMILES Flexibase

3860533

Analogs

4261785
4336853
4347645
12958512
12958516

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8400	0.32	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)	0.08	-7.74	-11.54	3	9	0	117	307.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.68	-7.59	-34.92	4	9	1	119	308.318	2	↓ MOL2 SDF SMILES Flexibase

3860534

Analogs

4261785
4336853
4347645
12958512
12958516

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Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8400	0.32	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8400	0.32	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)	0.08	-8.22	-10.74	3	9	0	117	307.31	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.68	-8.08	-34.06	4	9	1	119	308.318	2	↓ MOL2 SDF SMILES Flexibase

1566904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008818 DNC008818

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8200	0.47	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8200	0.47	Binding ≤ 10μM
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.47	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.47	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.47	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.47	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)	1.70	6.05	-7.92	2	5	0	70	203.249	1	↓ MOL2 SDF SMILES Flexibase

12513

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Synchem UG and Co KG
- co023

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P4K2A-2-E	PI4-kinase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
P4K2B-2-E	PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
PI4KA-2-E	PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
PI4KB-1-E	PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.46	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)	2.21	-2.37	-8.63	2	5	0	69	217.276	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = PI4KA_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PI4KA\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=PI4KA_HUMAN&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', {
        "annotation.name": "PI4KA_HUMAN"        

    });
</script>