ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	2600	0.29	Binding ≤ 10μM
AKT2-2-E	Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	590	0.32	Binding ≤ 10μM
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	662	0.32	Binding ≤ 10μM
KAP2-1-E	CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	480	0.33	Binding ≤ 10μM
KAP3-1-E	CAMP-dependent Protein Kinase Type II-beta Regulatory Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	480	0.33	Binding ≤ 10μM
KAPCA-2-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	850	0.31	Binding ≤ 10μM
KAPCB-2-E	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1200	0.31	Binding ≤ 10μM
KAPCG-1-E	CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1200	0.31	Binding ≤ 10μM
KGP1-1-E	CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	480	0.33	Binding ≤ 10μM
KGP2-1-E	CGMP-dependent Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	480	0.33	Binding ≤ 10μM
KS6A5-1-E	Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	120	0.36	Binding ≤ 10μM
KS6B1-1-E	Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.37	Binding ≤ 10μM
ROCK2-1-E	Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	270	0.34	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5012	0.27	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)	3.66	7.11	-60.04	3	5	1	76	447.378	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	5.74	-13.74	2	5	0	71	446.37	8	↓ MOL2 SDF SMILES Flexibase

12504479

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Popular Name: Merck 5 Merck 5

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CDK2-4-E	Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic	Eukaryotes	3300	0.33	Binding ≤ 10μM
CSK-1-E	Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.35	Binding ≤ 10μM
FER-1-E	Tyrosine-protein Kinase FER (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1480	0.35	Binding ≤ 10μM
FGFR2-1-E	Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.37	Binding ≤ 10μM
FGFR3-1-E	Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1480	0.35	Binding ≤ 10μM
FGFR4-1-E	Fibroblast Growth Factor Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1480	0.35	Binding ≤ 10μM
FYN-1-E	Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic	Eukaryotes	500	0.38	Binding ≤ 10μM
HCK-1-E	Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic	Eukaryotes	7700	0.31	Binding ≤ 10μM
IKKB-1-E	Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.40	Binding ≤ 10μM
JAK1-1-E	Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.48	Binding ≤ 10μM
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.51	Binding ≤ 10μM
KAP3-1-E	CAMP-dependent Protein Kinase Type II-beta Regulatory Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	7100	0.31	Binding ≤ 10μM
KAPCA-2-E	CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #2 Of 4), Eukaryotic	Eukaryotes	7100	0.31	Binding ≤ 10μM
KAPCB-2-E	CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	7100	0.31	Binding ≤ 10μM
KAPCG-1-E	CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	0.31	Binding ≤ 10μM
KPCA-6-E	Protein Kinase C Alpha (cluster #6 Of 6), Eukaryotic	Eukaryotes	1200	0.36	Binding ≤ 10μM
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	160	0.41	Binding ≤ 10μM
MP2K2-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.41	Binding ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	1490	0.35	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	1490	0.35	Binding ≤ 10μM
TYK2-1-E	Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1520	0.35	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.36	Binding ≤ 10μM
VGFR3-1-E	Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	690	0.38	Binding ≤ 10μM
JAK1-1-E	Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.44	Functional ≤ 10μM
JAK3-1-E	Tyrosine-protein Kinase JAK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.44	Functional ≤ 10μM
Z104300-1-O	Mitogen-activated Protein Kinase; ERK1/ERK2 (cluster #1 Of 1), Other	Other	1780	0.35	Binding ≤ 10μM
Z80109-2-O	CTLL (Cytotoxic T-cells) (cluster #2 Of 2), Other	Other	52	0.44	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)	3.03	7.37	-15.5	2	4	0	62	309.344	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = KAP3-1-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 'KAP3-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "target.name": "KAP3-1-E",        
        "target.type": "B10"        

    });
</script>

ZINC 12

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