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

66442640

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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)	0.86	2.1	-4.65	0	2	0	20	204.067	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	4.49	-39.49	1	2	1	22	205.075	0	↓ MOL2 SDF SMILES Flexibase

66442641

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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)	0.86	2.1	-4.65	0	2	0	20	204.067	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	4.49	-39.51	1	2	1	22	205.075	0	↓ MOL2 SDF SMILES Flexibase

40449058

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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)	0.00	2.25	-7	0	4	0	47	183.207	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.00	4.6	-39.41	1	4	1	48	184.215	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.16	4.51	-25.46	1	4	0	54	183.207	1	↓ MOL2 SDF SMILES Flexibase

40449059

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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)	0.00	2.25	-7	0	4	0	47	183.207	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.00	4.61	-39.41	1	4	1	48	184.215	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4380
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 = 4380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4380&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": "4380"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results