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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

11814390

Zinc Item 11814390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(9-hydroxy-7-phenoxathiin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxy-ethanone 1-(9-hydroxy-7-phenoxathiin-4-yl…

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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)	4.30	-1.23	-18.77	1	6	0	72	435.501	3	↓ MOL2 SDF SMILES Flexibase

12004831

Zinc Item 12004831

Analogs

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Popular Name: (9-hydroxy-7-phenoxathiin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiazol-5-yl-methanone (9-hydroxy-7-phenoxathiin-4-yl-3…

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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)	5.19	-2.05	-17.85	1	6	0	76	474.563	2	↓ MOL2 SDF SMILES Flexibase

12218337

Zinc Item 12218337

Analogs

12218338

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Popular Name: [(4S)-2,2-dimethyltetrahydropyran-4-yl]-(9-hydroxy-7-phenoxathiin-4-yl-3,5-dihydro-2H-1,4-benzoxazep [(4S)-2,2-dimethyltetrahydropyra…

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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)	5.88	-1.65	-16.05	1	6	0	72	503.62	2	↓ MOL2 SDF SMILES Flexibase

12218338

Zinc Item 12218338

Analogs

12218337

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-2,2-dimethyltetrahydropyran-4-yl]-(9-hydroxy-7-phenoxathiin-4-yl-3,5-dihydro-2H-1,4-benzoxazep [(4R)-2,2-dimethyltetrahydropyra…

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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)	5.88	-1.65	-17.01	1	6	0	72	503.62	2	↓ MOL2 SDF SMILES Flexibase

13677261

Zinc Item 13677261

Analogs

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Popular Name: DNC005956 DNC005956

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5800	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	5800	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)	5.77	10.15	-13.73	0	5	0	56	429.497	2	↓ MOL2 SDF SMILES Flexibase

67934210

Zinc Item 67934210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-phenoxathiin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol 7-phenoxathiin-4-yl-2,3,4,5-tetr…

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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)	4.75	8.02	-50.65	3	4	1	59	364.446	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	6.75	-12.07	2	4	0	55	363.438	1	↓ MOL2 SDF SMILES Flexibase

67955257

Zinc Item 67955257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-1-(9-hydroxy-7-phenoxathiin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone 2-amino-1-(9-hydroxy-7-phenoxath…

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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)	3.12	6.87	-55.84	4	6	1	91	421.498	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	6.48	-16.69	3	6	0	89	420.49	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47337
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 = 47337 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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