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

22682209

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)	3.97	14.06	-117.51	4	6	2	67	488.676	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	9.59	-19.38	2	6	0	65	486.66	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	11.72	-55.73	3	6	1	66	487.668	12	↓ MOL2 SDF SMILES Flexibase

22682212

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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)	3.97	15.24	-112.36	4	6	2	67	488.676	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	11.09	-17.09	2	6	0	65	486.66	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	13.18	-57.49	3	6	1	66	487.668	12	↓ MOL2 SDF SMILES Flexibase

22682216

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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)	3.97	15.18	-111.82	4	6	2	67	488.676	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	11.1	-17.74	2	6	0	65	486.66	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	13.15	-59.23	3	6	1	66	487.668	12	↓ MOL2 SDF SMILES Flexibase

2086453

Analogs

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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)	5.63	13.88	-13.02	2	4	0	58	428.576	10	↓ MOL2 SDF SMILES Flexibase

2086456

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)	5.63	13.88	-13.03	2	4	0	58	428.576	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102379
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 = 102379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102379&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": "102379"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results