ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

71563049

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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	5.03	-43.29	2	4	1	38	249.334	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.75	-5.91	1	4	0	34	248.326	1	↓ MOL2 SDF SMILES Flexibase

71563050

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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	4.97	-41.72	2	4	1	38	249.334	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.71	-4.74	1	4	0	34	248.326	1	↓ MOL2 SDF SMILES Flexibase

71563051

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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	4.96	-41.68	2	4	1	38	249.334	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.72	-4.94	1	4	0	34	248.326	1	↓ MOL2 SDF SMILES Flexibase

71563052

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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	5.04	-43.04	2	4	1	38	249.334	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.87	-5.89	1	4	0	34	248.326	1	↓ MOL2 SDF SMILES Flexibase

55066322

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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)	2.06	6.41	-37.38	3	5	1	52	292.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	4.57	-4.68	2	5	0	51	291.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	6.24	-107.57	4	5	2	54	293.411	3	↓ MOL2 SDF SMILES Flexibase

55066325

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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)	2.06	6.41	-37.42	3	5	1	52	292.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	4.61	-4.58	2	5	0	51	291.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	6.25	-107.5	4	5	2	54	293.411	3	↓ MOL2 SDF SMILES Flexibase

55085591

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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)	1.97	6.74	-39.47	3	5	1	52	292.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.84	-4.7	2	5	0	51	291.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.61	-111.14	4	5	2	54	293.411	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35466
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 = 35466 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35466&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": "35466"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results