ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13673367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005794 DNC005794

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	15	0.55	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	73	0.50	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	15	0.55	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	15	0.55	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	73	0.50	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)	3.88	9.21	-6.77	0	2	0	26	280.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	9.51	-37.92	1	2	1	27	281.404	3	↓ MOL2 SDF SMILES Flexibase

13673369

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	53	0.49	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	450	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	53	0.49	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	53	0.49	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	450	0.42	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)	4.32	9.84	-6.93	0	2	0	26	294.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.32	10.11	-34.36	1	2	1	27	295.431	3	↓ MOL2 SDF SMILES Flexibase

13673371

Analogs

34340348
34602874

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	94	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	94	0.47	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	94	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)	4.39	9.15	-7.81	0	2	0	26	298.386	3	↓ MOL2 SDF SMILES Flexibase

13673373

Analogs

34602878

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	20	0.51	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	130	0.46	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	20	0.51	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	20	0.51	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	130	0.46	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)	3.71	7.91	-8.51	2	3	0	52	295.411	3	↓ MOL2 SDF SMILES Flexibase

13673375

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	240	0.44	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	890	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	240	0.44	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	240	0.44	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	890	0.40	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)	4.90	9.63	-7.12	0	2	0	26	314.841	3	↓ MOL2 SDF SMILES Flexibase

13673377

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	26	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	26	0.44	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	26	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)	3.44	9.4	-14.07	1	4	0	55	337.448	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	9.18	-31.31	2	4	1	56	338.456	4	↓ MOL2 SDF SMILES Flexibase

13673378

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	6	0.46	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	8.8	0.45	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	8.8	0.45	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	6.1	0.46	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)	4.28	10.22	-13.74	1	4	0	55	351.475	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.28	9.99	-31.44	2	4	1	56	352.483	5	↓ MOL2 SDF SMILES Flexibase

13673380

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	13	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	13	0.42	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	13	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)	4.84	10.98	-13.46	1	4	0	55	365.502	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.84	10.75	-31.52	2	4	1	56	366.51	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222022
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 = 222022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=222022&filter.purchasability=annotated

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<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": "222022"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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