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ZINC 12

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ZINC Item

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54696821

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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)	1.36	6.44	-46.05	2	4	1	47	223.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	6.87	-101.86	3	4	2	49	224.352	4	↓ MOL2 SDF SMILES Flexibase

54696823

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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)	1.36	6.45	-50.2	2	4	1	47	223.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	6.88	-101.62	3	4	2	49	224.352	4	↓ MOL2 SDF SMILES Flexibase

54697237

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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)	1.86	7.21	-45.87	2	4	1	47	237.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.64	-102.37	3	4	2	49	238.379	5	↓ MOL2 SDF SMILES Flexibase

54697239

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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)	1.86	7.22	-50.04	2	4	1	47	237.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.65	-102.24	3	4	2	49	238.379	5	↓ MOL2 SDF SMILES Flexibase

54697872

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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)	1.84	6.89	-45.72	2	4	1	47	237.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	7.44	-101.33	3	4	2	49	238.379	4	↓ MOL2 SDF SMILES Flexibase

54697873

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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)	1.84	6.9	-49.94	2	4	1	47	237.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	7.45	-101.24	3	4	2	49	238.379	4	↓ MOL2 SDF SMILES Flexibase

54698492

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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)	2.51	7.44	-45.6	2	4	1	47	251.398	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	7.93	-101.8	3	4	2	49	252.406	4	↓ MOL2 SDF SMILES Flexibase

54698494

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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)	2.51	7.45	-49.59	2	4	1	47	251.398	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.51	7.94	-101.64	3	4	2	49	252.406	4	↓ MOL2 SDF SMILES Flexibase

54698875

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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)	2.10	7.66	-45.37	2	4	1	47	251.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	8.44	-102.79	3	4	2	49	252.406	5	↓ MOL2 SDF SMILES Flexibase

54698876

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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)	2.10	7.67	-49.47	2	4	1	47	251.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	8.45	-102.61	3	4	2	49	252.406	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 143345
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 = 143345 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=143345&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": "143345"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results