ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22707529

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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)	1.37	5.82	-24.82	3	10	0	146	471.491	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	5.85	-48.42	2	10	-1	144	470.483	10	↓ MOL2 SDF SMILES Flexibase

22707532

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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)	1.37	5.82	-25.2	3	10	0	146	471.491	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	5.85	-47.76	2	10	-1	144	470.483	10	↓ MOL2 SDF SMILES Flexibase

22716780

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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)	3.13	8.82	-17.14	3	8	0	125	480.329	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.00	7.54	-21.61	3	8	0	128	480.329	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.57	-44.15	2	8	-1	125	479.321	8	↓ MOL2 SDF SMILES Flexibase

22716784

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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)	3.00	7.54	-21.58	3	8	0	128	480.329	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.13	8.82	-17.15	3	8	0	125	480.329	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.57	-43.91	2	8	-1	125	479.321	8	↓ MOL2 SDF SMILES Flexibase

22716788

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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)	3.00	7.57	-21.8	3	8	0	128	480.329	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.6	-44.16	2	8	-1	125	479.321	8	↓ MOL2 SDF SMILES Flexibase

22716792

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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)	3.00	7.57	-21.87	3	8	0	128	480.329	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	7.6	-43.88	2	8	-1	125	479.321	8	↓ MOL2 SDF SMILES Flexibase

22748274

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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)	2.53	7.23	-20.67	3	8	0	128	490.335	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	7.25	-43.18	2	8	-1	125	489.327	8	↓ MOL2 SDF SMILES Flexibase

22748279

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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)	2.53	7.23	-20.76	3	8	0	128	490.335	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	7.25	-42.94	2	8	-1	125	489.327	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111522
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 = 111522 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111522&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": "111522"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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