ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13679336

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	30	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	30	0.44	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	30	0.44	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)	1.94	3.41	-21.68	3	7	0	93	400.204	6	↓ MOL2 SDF SMILES Flexibase

13679338

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	45	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	45	0.41	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	45	0.41	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)	2.55	4.04	-22.69	3	7	0	93	434.649	6	↓ MOL2 SDF SMILES Flexibase

13679340

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	9.3	0.45	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	9.3	0.45	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)	2.03	3.51	-24.73	3	7	0	93	418.194	6	↓ MOL2 SDF SMILES Flexibase

13679342

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	18	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	18	0.43	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	18	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)	2.32	4.19	-20.86	3	7	0	93	414.231	6	↓ MOL2 SDF SMILES Flexibase

13679348

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	14	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	14	0.52	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	14	0.52	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)	2.33	3.29	-20.24	3	5	0	77	358.142	3	↓ MOL2 SDF SMILES Flexibase

13679350

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	30	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	30	0.50	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	30	0.50	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)	3.08	6.15	-41.39	1	5	-1	74	358.118	3	↓ MOL2 SDF SMILES Flexibase

13679352

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	118	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	118	0.44	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	118	0.44	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)	2.71	4.8	-19.83	2	5	0	63	372.169	3	↓ MOL2 SDF SMILES Flexibase

13679356

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	15	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	15	0.50	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	15	0.50	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)	2.39	3.43	-24.13	3	6	0	83	374.141	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	4.63	-52.25	2	6	-1	86	373.133	3	↓ MOL2 SDF SMILES Flexibase

13679358

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	43	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	43	0.45	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	43	0.45	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)	2.66	5.66	-22.39	2	6	0	72	388.168	4	↓ MOL2 SDF SMILES Flexibase

13679360

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	33	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	33	0.44	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	33	0.44	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)	3.04	6.6	-21.93	2	6	0	72	402.195	5	↓ MOL2 SDF SMILES Flexibase

13679362

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	105	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	105	0.42	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	105	0.42	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)	2.95	6.33	-18.29	2	6	0	72	384.205	4	↓ MOL2 SDF SMILES Flexibase

13679363

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	82	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	82	0.41	Binding ≤ 1μM
MP2K1_HUMAN	Q02750	Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human	82	0.41	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)	3.33	7.27	-18.15	2	6	0	72	398.232	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224308
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 224308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224308&filter.purchasability=annotated

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', {
        "ring.id": "224308"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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