ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66074506

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	430	0.26	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	80	0.29	Binding ≤ 1μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	430	0.26	Binding ≤ 1μM
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	80	0.29	Binding ≤ 10μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	430	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)	-0.82	1.37	-33.39	3	9	1	107	466.514	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	3.18	-18.02	2	9	0	104	465.506	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.82	3.56	-79.86	4	9	2	109	467.522	4	↓ MOL2 SDF SMILES Flexibase

66074507

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
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	470	0.25	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	280	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	280	0.25	Binding ≤ 1μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	470	0.25	Binding ≤ 1μM
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	280	0.25	Binding ≤ 10μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	470	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)	-0.17	4.45	-32.79	2	9	1	96	494.568	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	6.27	-16.4	1	9	0	93	493.56	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.17	6.67	-77.55	3	9	2	98	495.576	6	↓ MOL2 SDF SMILES Flexibase

66074508

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
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	290	0.25	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	330	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	330	0.25	Binding ≤ 1μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	290	0.25	Binding ≤ 1μM
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	330	0.25	Binding ≤ 10μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	290	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)	0.20	5.13	-32.76	2	9	1	96	508.595	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	6.97	-16.08	1	9	0	93	507.587	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	7.34	-77.19	3	9	2	98	509.603	6	↓ MOL2 SDF SMILES Flexibase

66156660

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
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	1500	0.21	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2600	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	2600	0.21	Binding ≤ 10μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	1500	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)	-0.65	3.72	-34.48	2	10	1	106	524.594	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	5.54	-17.94	1	10	0	103	523.586	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.65	5.93	-78.27	3	10	2	107	525.602	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 469412
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 = 469412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=469412&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": "469412"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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