ZINC 12

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)	3.41	8.35	-12.18	3	5	0	77	329.404	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	8.76	-36.89	4	5	1	78	330.412	5	↓ MOL2 SDF SMILES Flexibase

64539781

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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	46	0.47	Binding ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	31	0.48	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	46	0.47	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	46	0.47	Binding ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	31	0.48	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)	3.91	9.67	-9.88	1	4	0	51	330.844	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	10.05	-33.79	2	4	1	52	331.852	4	↓ MOL2 SDF SMILES Flexibase

64539782

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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	573	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	573	0.35	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	573	0.35	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)	4.87	12.07	-10.83	1	5	0	54	373.913	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.87	12.44	-34.27	2	5	1	55	374.921	5	↓ MOL2 SDF SMILES Flexibase

64549006

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LIMK1-1-E	LIM Domain Kinase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
LIMK2-1-E	LIM Domain Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.43	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	1	0.45	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
LIMK1_HUMAN	P53667	LIM Domain Kinase 1, Human	4.01	0.42	Binding ≤ 1μM
LIMK2_HUMAN	P53671	LIM Domain Kinase 2, Human	3.05	0.43	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	5	0.42	Binding ≤ 1μM
LIMK1_HUMAN	P53667	LIM Domain Kinase 1, Human	4.01	0.42	Binding ≤ 10μM
LIMK2_HUMAN	P53671	LIM Domain Kinase 2, Human	3.05	0.43	Binding ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	5	0.42	Binding ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	1	0.45	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)	4.54	12.28	-39.81	3	6	1	67	417.99	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	9.8	-10.42	2	6	0	66	416.982	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.54	12.64	-83.59	4	6	2	68	418.998	8	↓ MOL2 SDF SMILES Flexibase

64549007

Analogs

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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	8	0.44	Binding ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	8	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	8	0.44	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	8	0.44	Binding ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	8	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)	3.88	7.65	-12.77	3	6	0	83	389.912	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	8.02	-35.96	4	6	1	84	390.92	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366231
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 = 366231 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=366231&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": "366231"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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