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ZINC Item

Suppliers, Protomers, & Similar Substances

52919487

Zinc Item 52919487

Analogs

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Popular Name: 2-(4-propoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one 2-(4-propoxyphenyl)-5,6,7,8-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)	3.90	7.91	-9	1	4	0	55	284.359	4	↓ MOL2 SDF SMILES Flexibase

52920980

Zinc Item 52920980

Analogs

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Popular Name: 2-(3-propoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one 2-(3-propoxyphenyl)-5,6,7,8-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)	3.88	7.9	-9.53	1	4	0	55	284.359	4	↓ MOL2 SDF SMILES Flexibase

16857024

Zinc Item 16857024

Analogs

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Popular Name: 2-[(8S)-4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-8-yl]acetic 2-[(8S)-4-oxo-2-phenyl-5,6,7,8-t…

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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)	0.48	7.81	-53.27	1	5	-1	86	283.307	3	↓ MOL2 SDF SMILES Flexibase

16857025

Zinc Item 16857025

Analogs

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Popular Name: 2-[(8R)-4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-8-yl]acetic 2-[(8R)-4-oxo-2-phenyl-5,6,7,8-t…

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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)	0.48	7.81	-53.12	1	5	-1	86	283.307	3	↓ MOL2 SDF SMILES Flexibase

16857106

Zinc Item 16857106

Analogs

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Popular Name: ethyl ethyl

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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)	1.16	9.52	-12.12	1	5	0	72	312.369	5	↓ MOL2 SDF SMILES Flexibase

16857107

Zinc Item 16857107

Analogs

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Popular Name: ethyl ethyl

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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)	1.16	9.2	-9.77	1	5	0	72	312.369	5	↓ MOL2 SDF SMILES Flexibase

16857108

Zinc Item 16857108

Analogs

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Popular Name: butyl butyl

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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)	2.22	11.11	-11.83	1	5	0	72	340.423	7	↓ MOL2 SDF SMILES Flexibase

16857109

Zinc Item 16857109

Analogs

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Popular Name: butyl butyl

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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)	2.22	10.79	-9.5	1	5	0	72	340.423	7	↓ MOL2 SDF SMILES Flexibase

16857110

Zinc Item 16857110

Analogs

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Popular Name: isobutyl isobutyl

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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)	1.91	10.66	-9.42	1	5	0	72	340.423	6	↓ MOL2 SDF SMILES Flexibase

16857111

Zinc Item 16857111

Analogs

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Popular Name: isobutyl isobutyl

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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)	1.91	10.66	-9.49	1	5	0	72	340.423	6	↓ MOL2 SDF SMILES Flexibase

16857112

Zinc Item 16857112

Analogs

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Popular Name: pentyl pentyl

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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)	2.73	11.89	-11.71	1	5	0	72	354.45	8	↓ MOL2 SDF SMILES Flexibase

16857113

Zinc Item 16857113

Analogs

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Popular Name: pentyl pentyl

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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)	2.73	11.58	-9.43	1	5	0	72	354.45	8	↓ MOL2 SDF SMILES Flexibase

16857114

Zinc Item 16857114

Analogs

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Popular Name: isopentyl isopentyl

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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)	2.44	11.32	-9.47	1	5	0	72	354.45	7	↓ MOL2 SDF SMILES Flexibase

16857115

Zinc Item 16857115

Analogs

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Popular Name: isopentyl isopentyl

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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)	2.44	11.29	-9.47	1	5	0	72	354.45	7	↓ MOL2 SDF SMILES Flexibase

62791600

Zinc Item 62791600

Analogs

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Popular Name: 2-(3-chloro-4-fluoro-phenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one 2-(3-chloro-4-fluoro-phenyl)-5,6…

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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)	3.74	7.44	-8.76	1	3	0	46	278.714	1	↓ MOL2 SDF SMILES Flexibase

38590681

Zinc Item 38590681

Analogs

43392985
43392989

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Popular Name: 2-(o-tolyl)-5,6,7,8-tetrahydro-1H-quinazolin-4-one 2-(o-tolyl)-5,6,7,8-tetrahydro-1…

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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)	3.37	8.03	-8.67	1	3	0	46	240.306	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35544
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 = 35544 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35544&filter.purchasability=annotated

Embed Link to Results

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