ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

12404025

Analogs

12404026
8685034

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	3.19	8.96	-9.46	2	3	0	36	261.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.55	-45.04	1	3	-1	37	260.386	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.88	-50.3	1	3	-1	37	260.386	3	↓ MOL2 SDF SMILES Flexibase

12404026

Analogs

12404025

Draw Identity 99% 90% 80% 70%

Popular Name:

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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)	3.19	8.95	-9.46	2	3	0	36	261.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.57	-45.12	1	3	-1	37	260.386	3	↓ MOL2 SDF SMILES Flexibase

13683524

Analogs

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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)	3.42	9.07	-9.44	2	3	0	36	261.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	8.67	-45.64	1	3	-1	37	260.386	3	↓ MOL2 SDF SMILES Flexibase

13683528

Analogs

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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)	3.42	9.07	-9.43	2	3	0	36	261.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.10	8.98	-50.58	1	3	-1	37	260.386	3	↓ MOL2 SDF SMILES Flexibase

13683587

Analogs

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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)	3.87	9.74	-9.38	2	3	0	36	275.421	4	↓ MOL2 SDF SMILES Flexibase

13683591

Analogs

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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)	3.87	9.74	-9.46	2	3	0	36	275.421	4	↓ MOL2 SDF SMILES Flexibase

13683989

Analogs

6406735
6406942

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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)	4.99	9.5	-11.26	2	4	0	48	333.501	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.31	9.62	-12.33	2	4	0	46	333.501	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	9.24	-45.76	1	4	-1	46	332.493	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102219
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 = 102219 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102219&filter.purchasability=annotated

Embed Link to Results

<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": "102219"        

    });
</script>

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results