ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

58520190

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	96	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	310	0.29	Binding ≤ 1μM
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	310	0.29	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)	6.61	13.88	-81.22	3	4	2	34	430.983	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.61	11.09	-8.02	1	4	0	31	428.967	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.61	11.53	-33.66	2	4	1	33	429.975	4	↓ MOL2 SDF SMILES Flexibase

58523409

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	400	0.29	Binding ≤ 1μM
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	400	0.29	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)	6.74	13.98	-81.32	3	4	2	34	475.434	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.74	11.19	-7.95	1	4	0	31	473.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.74	11.64	-33.78	2	4	1	33	474.426	4	↓ MOL2 SDF SMILES Flexibase

58534715

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	700	0.28	Binding ≤ 1μM
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	700	0.28	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)	6.09	13.44	-81.25	3	4	2	34	414.528	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.09	10.64	-8.64	1	4	0	31	412.512	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	11.08	-34.43	2	4	1	33	413.52	4	↓ MOL2 SDF SMILES Flexibase

58534742

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	700	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	700	0.27	Binding ≤ 1μM
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	700	0.27	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)	6.36	14.39	-81.05	3	4	2	34	442.632	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.36	11.59	-8.87	1	4	0	31	440.616	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	12.03	-33.64	2	4	1	33	441.624	5	↓ MOL2 SDF SMILES Flexibase

58537952

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	2600	0.25	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)	6.58	13.89	-81.04	3	4	2	34	430.983	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.58	11.09	-8.38	1	4	0	31	428.967	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.58	11.53	-33.08	2	4	1	33	429.975	4	↓ MOL2 SDF SMILES Flexibase

58538072

Analogs

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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)	5.84	13.9	-113.82	3	6	1	74	439.539	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.84	11.12	-52.65	1	6	-1	72	437.523	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.84	11.56	-71.83	2	6	0	73	438.531	5	↓ MOL2 SDF SMILES Flexibase

58538191

Analogs

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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)	4.98	11.25	-79.39	5	5	2	60	411.553	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	8.45	-8.68	3	5	0	57	409.537	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	8.89	-31.98	4	5	1	59	410.545	4	↓ MOL2 SDF SMILES Flexibase

58538203

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	1400	0.24	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)	6.83	14.37	-83.05	3	4	2	34	464.535	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.83	11.57	-8.66	1	4	0	31	462.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.83	12.01	-35.38	2	4	1	33	463.527	5	↓ MOL2 SDF SMILES Flexibase

58538236

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	1400	0.26	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)	6.36	14	-79.19	3	4	2	34	410.565	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.36	11.2	-8.05	1	4	0	31	408.549	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	11.64	-31.52	2	4	1	33	409.557	4	↓ MOL2 SDF SMILES Flexibase

58538301

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	8000	0.22	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)	5.96	12.66	-80.92	3	5	2	43	426.564	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.96	9.87	-9.49	1	5	0	41	424.548	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.96	10.31	-33.09	2	5	1	42	425.556	5	↓ MOL2 SDF SMILES Flexibase

58538355

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	1500	0.24	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)	6.80	14.38	-82.59	3	4	2	34	464.535	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.80	11.58	-9.19	1	4	0	31	462.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.80	12.02	-34.49	2	4	1	33	463.527	5	↓ MOL2 SDF SMILES Flexibase

58538431

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	9000	0.21	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)	5.87	14.06	-88.9	3	7	2	80	441.535	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.87	11.27	-13.04	1	7	0	77	439.519	5	↓ MOL2 SDF SMILES Flexibase

58540753

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2-1-E	MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MAPK2_HUMAN	P49137	MAP Kinase-activated Protein Kinase 2, Human	1800	0.25	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)	5.72	13.1	-86.47	3	5	2	51	424.548	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.72	10.3	-12.74	1	5	0	48	422.532	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	10.74	-38.11	2	5	1	50	423.54	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 186849
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 = 186849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=186849&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": "186849"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

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