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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

538

Zinc Item 538

Analogs

1843012

Draw Identity 99% 90% 80% 70%

Popular Name: INN INN

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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)	3.92	2.12	-5.74	0	3	0	39	289.762	5	↓ MOL2 SDF SMILES Flexibase

53301582

Zinc Item 53301582

Analogs

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Popular Name: (2,4,6-trimethylphenyl)methyl (2,4,6-trimethylphenyl)methyl

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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)	3.35	7.45	-7.1	2	4	0	65	284.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.86	-32.86	3	4	1	66	285.367	4	↓ MOL2 SDF SMILES Flexibase

71789972

Zinc Item 71789972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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)	2.18	7.96	-6.59	0	3	0	39	227.263	4	↓ MOL2 SDF SMILES Flexibase

60506149

Zinc Item 60506149

Analogs

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Popular Name: (2-chlorophenyl)methyl (2-chlorophenyl)methyl

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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)	3.78	8.28	-6.05	0	3	0	39	282.126	4	↓ MOL2 SDF SMILES Flexibase

60525267

Zinc Item 60525267

Analogs

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Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)methyl

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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)	3.15	6.97	-10.11	0	4	0	48	277.707	5	↓ MOL2 SDF SMILES Flexibase

60570529

Zinc Item 60570529

Analogs

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Popular Name: (2-fluorophenyl)methyl (2-fluorophenyl)methyl

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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)	3.20	8.04	-6.22	0	3	0	39	310.122	4	↓ MOL2 SDF SMILES Flexibase

69051230

Zinc Item 69051230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl (2-fluorophenyl)methyl

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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)	4.17	8.34	-7	0	3	0	39	344.567	4	↓ MOL2 SDF SMILES Flexibase

62947446

Zinc Item 62947446

Analogs

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Popular Name: (3-methoxyphenyl)methyl (3-methoxyphenyl)methyl

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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)	1.79	4.51	-8.55	2	5	0	74	258.277	5	↓ MOL2 SDF SMILES Flexibase

62947449

Zinc Item 62947449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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Activity (Go SEA)

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)	1.76	5.21	-7.04	2	4	0	65	228.251	4	↓ MOL2 SDF SMILES Flexibase

62947465

Zinc Item 62947465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorophenyl)methyl (2-chlorophenyl)methyl

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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)	2.39	5.72	-7.33	2	4	0	65	262.696	4	↓ MOL2 SDF SMILES Flexibase

62947466

Zinc Item 62947466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-phenylethyl] [(1S)-1-phenylethyl]

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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)	2.12	5.88	-6.88	2	4	0	65	242.278	4	↓ MOL2 SDF SMILES Flexibase

62947467

Zinc Item 62947467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-phenylethyl] [(1R)-1-phenylethyl]

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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)	2.12	5.87	-6.89	2	4	0	65	242.278	4	↓ MOL2 SDF SMILES Flexibase

62947496

Zinc Item 62947496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)methyl

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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)	1.81	4.51	-8.1	2	5	0	74	258.277	5	↓ MOL2 SDF SMILES Flexibase

49258584

Zinc Item 49258584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl (2,5-dimethylphenyl)methyl

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Activity (Go SEA)

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)	2.97	6.99	-7.29	2	4	0	65	270.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	7.4	-33.83	3	4	1	66	271.34	4	↓ MOL2 SDF SMILES Flexibase

49347558

Zinc Item 49347558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chloro-6-fluoro-phenyl)methyl (2-chloro-6-fluoro-phenyl)methyl

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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)	2.89	6.19	-9.01	2	4	0	65	294.713	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	6.59	-33.13	3	4	1	66	295.721	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 357
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 = 357 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=357&filter.purchasability=annotated

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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    });
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