ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66123257

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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)	3.53	7.73	-11.03	2	5	0	71	351.431	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	8.19	-35.38	3	5	1	72	352.439	5	↓ MOL2 SDF SMILES Flexibase

66129271

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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)	4.15	9.85	-8.89	1	5	0	62	379.485	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	10.32	-29.97	2	5	1	64	380.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	10.3	-36.49	2	5	1	64	380.493	5	↓ MOL2 SDF SMILES Flexibase

66139425

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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)	3.76	9.78	-14.51	1	5	0	68	335.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.24	-40.6	2	5	1	69	336.396	5	↓ MOL2 SDF SMILES Flexibase

66148678

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLK4-1-E	Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	199	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CLK4_HUMAN	Q9HAZ1	Dual Specificity Protein Kinase CLK4, Human	199	0.38	Binding ≤ 1μM
CLK4_HUMAN	Q9HAZ1	Dual Specificity Protein Kinase CLK4, Human	199	0.38	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)	3.54	10.39	-51.6	1	6	-1	91	350.379	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	10.84	-70.23	2	6	0	92	351.387	5	↓ MOL2 SDF SMILES Flexibase

66156973

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)	4.03	11.73	-12.23	0	6	0	62	406.511	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	12.19	-37.44	1	6	1	64	407.519	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	12.18	-42.92	1	6	1	64	407.519	5	↓ MOL2 SDF SMILES Flexibase

66166796

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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)	4.44	12.58	-12.33	0	7	0	72	436.537	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	13.02	-33.63	1	7	1	73	437.545	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	13.02	-40.26	1	7	1	73	437.545	7	↓ MOL2 SDF SMILES Flexibase

66167355

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLK4-1-E	Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	241	0.39	Binding ≤ 10μM
DYR1A-1-E	Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic	Eukaryotes	4657	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CLK4_HUMAN	Q9HAZ1	Dual Specificity Protein Kinase CLK4, Human	241	0.39	Binding ≤ 1μM
CLK4_HUMAN	Q9HAZ1	Dual Specificity Protein Kinase CLK4, Human	241	0.39	Binding ≤ 10μM
DYR1A_HUMAN	Q13627	Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human	4657	0.31	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)	3.31	6.83	-10.71	2	5	0	71	337.404	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	7.28	-35.85	3	5	1	72	338.412	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 471512
filter.purchasability = annotated
page.format = targets
page.num = 1
VisitorId = 5363f58f-58b0-4c26-8dba-0138e46c75db

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 = 471512 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471512&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": "471512"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results