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

53652264

Analogs

44721591

Draw Identity 99% 90% 80% 70%

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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)	3.86	8.49	-34.52	2	3	1	29	354.312	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	10.34	-113.47	3	3	2	30	355.32	7	↓ MOL2 SDF SMILES Flexibase

53652266

Analogs

44721591

Draw Identity 99% 90% 80% 70%

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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)	3.86	8.71	-37.18	2	3	1	29	354.312	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	10.57	-116.98	3	3	2	30	355.32	7	↓ MOL2 SDF SMILES Flexibase

53652272

Analogs

44721597
44721600

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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)	3.88	8.46	-34.62	2	3	1	29	354.312	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	10.33	-114.85	3	3	2	30	355.32	7	↓ MOL2 SDF SMILES Flexibase

53652275

Analogs

44721597
44721600

Draw Identity 99% 90% 80% 70%

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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)	3.88	8.71	-39.18	2	3	1	29	354.312	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	10.57	-119.99	3	3	2	30	355.32	7	↓ MOL2 SDF SMILES Flexibase

53652318

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)	3.07	7.84	-32.62	2	3	1	29	275.416	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	9.71	-109.75	3	3	2	30	276.424	7	↓ MOL2 SDF SMILES Flexibase

53652321

Analogs

Draw Identity 99% 90% 80% 70%

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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)	3.07	8.09	-37.76	2	3	1	29	275.416	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	9.94	-115.27	3	3	2	30	276.424	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 105973
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 = 105973 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105973&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": "105973"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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