ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	22	0.56	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	22	0.56	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	22	0.56	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.56	Binding ≤ 10μM
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1950	0.42	Binding ≤ 10μM
CHK2-1-E	Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.54	Binding ≤ 10μM
CSK21-1-E	Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.38	Binding ≤ 10μM
GSK3B-1-E	Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic	Eukaryotes	10	0.59	Binding ≤ 10μM
KC1D-1-E	Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.55	Binding ≤ 10μM
KPCA-1-E	Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic	Eukaryotes	700	0.45	Binding ≤ 10μM
KPCB-1-E	Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	1200	0.44	Binding ≤ 10μM
M3K5-1-E	Mitogen-activated Protein Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.38	Binding ≤ 10μM
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.59	Binding ≤ 10μM
MP2K1-4-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic	Eukaryotes	3	0.63	Binding ≤ 10μM
MP2K1-4-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.63	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	28	0.56	Binding ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	586	0.46	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	710	0.45	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	1360	0.43	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	2410	0.41	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)	DL
Ref Reference (pH 7)	-0.49	-0.69	-42.1	4	7	-1	120	323.13	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.49	-0.69	-40.67	4	7	-1	120	323.13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	0.18	-39.7	4	7	-1	114	323.13	↓ MOL2 SDF SMILES Flexibase

13310237

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	539	0.68	Binding ≤ 10μM
MP2K1-4-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic	Eukaryotes	539	0.68	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	539	0.68	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)	DL
Ref Reference (pH 7)	0.80	1.01	-11.04	2	4	0	62	243.06	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	-1.47	-44.42	0	4	-1	65	242.052	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	-1.46	-44.44	0	4	-1	65	242.052	↓ MOL2 SDF SMILES Flexibase

13472189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (+/-)-Hymenin (+/-)-Hymenin

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1288	0.43	Binding ≤ 10μM
MP2K1-4-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic	Eukaryotes	2500	0.41	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	1288	0.43	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)	1.61	3.11	-37.68	6	6	1	101	390.059	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	2.62	-10.82	5	6	0	100	389.051	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	2.74	-11.28	5	6	0	100	389.051	1	↓ MOL2 SDF SMILES Flexibase

13472190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (+/-)-Hymenin (+/-)-Hymenin

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1288	0.43	Binding ≤ 10μM
MP2K1-4-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic	Eukaryotes	2500	0.41	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	1288	0.43	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)	1.61	3.1	-37.68	6	6	1	101	390.059	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	2.61	-10.85	5	6	0	100	389.051	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	2.75	-11.31	5	6	0	100	389.051	1	↓ MOL2 SDF SMILES Flexibase

17836932

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Toronto Research Chemicals
- D208900

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHK1-1-E	Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	725	0.48	Binding ≤ 10μM
CHK2-1-E	Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.42	Binding ≤ 10μM
MK01-1-E	Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	824	0.47	Binding ≤ 10μM
MP2K1-4-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #4 Of 4), Eukaryotic	Eukaryotes	881	0.47	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	881	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)	DL
Ref Reference (pH 7)	-1.43	-1.17	-46.83	4	7	-1	120	244.234	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.36	-4.61	-46.09	4	7	-1	124	244.234	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.62	-0.32	-18.85	5	7	0	117	245.242	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = MP2K1-4-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 'MP2K1-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=MP2K1-4-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": "MP2K1-4-E",        
        "target.type": "B10"        

    });
</script>