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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13795356

Zinc Item 13795356

Analogs

34610455

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,2-dimethylchromen-4-yl)pyridin-2-one 1-(2,2-dimethylchromen-4-yl)pyri…

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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)	2.85	8.59	-11.89	0	3	0	31	253.301	1	↓ MOL2 SDF SMILES Flexibase

13795359

Zinc Item 13795359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6-acetyl-2,2-dimethyl-chromen-4-yl)pyridin-2-one 1-(6-acetyl-2,2-dimethyl-chromen…

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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)	2.72	9.01	-12.82	0	4	0	48	295.338	2	↓ MOL2 SDF SMILES Flexibase

13795362

Zinc Item 13795362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,2-dimethyl-6-propanoyl-chromen-4-yl)pyridin-2-one 1-(2,2-dimethyl-6-propanoyl-chro…

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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)	3.23	9.83	-16.67	0	4	0	48	309.365	3	↓ MOL2 SDF SMILES Flexibase

13795395

Zinc Item 13795395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridyl)chromene-6-carboxamidine N'-hydroxy-2,2-dimethyl-4-(2-oxo…

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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)	1.27	5.31	-41.48	4	6	1	89	312.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	6.4	-25.64	3	6	0	92	311.341	3	↓ MOL2 SDF SMILES Flexibase

13795398

Zinc Item 13795398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-4-(2-oxo-1-pyridyl)chromene-6-carbaldehyde 2,2-dimethyl-4-(2-oxo-1-pyridyl)…

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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)	2.61	8.32	-13.21	0	4	0	48	281.311	2	↓ MOL2 SDF SMILES Flexibase

13795400

Zinc Item 13795400

Analogs

14711

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2,2-dimethyl-4-(2-oxo-1-pyridyl)chromen-6-yl]methylene]propanedinitrile 2-[[2,2-dimethyl-4-(2-oxo-1-pyri…

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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)	3.06	10.35	-17.17	0	5	0	79	329.359	2	↓ MOL2 SDF SMILES Flexibase

13795405

Zinc Item 13795405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2,2-dimethyl-4-(2-oxo-1-pyridyl)chromen-6-yl] [2,2-dimethyl-4-(2-oxo-1-pyridyl…

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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)	2.38	9.81	-17.34	0	5	0	58	311.337	3	↓ MOL2 SDF SMILES Flexibase

13795434

Zinc Item 13795434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-4-(2-oxo-1-pyridyl)chromene-6-carbothioamide 2,2-dimethyl-4-(2-oxo-1-pyridyl)…

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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)	2.62	7.83	-22.83	2	4	0	57	312.394	2	↓ MOL2 SDF SMILES Flexibase

13795437

Zinc Item 13795437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6-bromo-2,2-dimethyl-chromen-4-yl)pyridin-2-one 1-(6-bromo-2,2-dimethyl-chromen-…

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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)	3.63	9.2	-10.63	0	3	0	31	332.197	1	↓ MOL2 SDF SMILES Flexibase

13795441

Zinc Item 13795441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyridin-2-one 1-[2,2-dimethyl-6-(trifluorometh…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	56	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50512	Z50512	Cavia Porcellus	56	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)	3.72	9.58	-11.07	0	3	0	31	321.298	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 227760
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 = 227760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=227760&filter.purchasability=annotated

Embed Link to Results

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