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

62980256

Analogs

43327546
43327547

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)	0.72	3.21	-31.74	2	3	1	20	224.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	0.81	-1.53	1	3	0	19	223.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.14	-37.33	2	3	1	23	224.372	2	↓ MOL2 SDF SMILES Flexibase

62980257

Analogs

43327546
43327547

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)	0.72	3.21	-31.76	2	3	1	20	224.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	0.83	-1.47	1	3	0	19	223.364	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.16	-37.25	2	3	1	23	224.372	2	↓ MOL2 SDF SMILES Flexibase

62980729

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)	1.40	3.68	-31.18	2	3	1	20	238.399	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	1.27	-1.32	1	3	0	19	237.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.53	-35.95	2	3	1	23	238.399	2	↓ MOL2 SDF SMILES Flexibase

62980730

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)	1.40	3.94	-31.18	2	3	1	20	238.399	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	1.54	-1.31	1	3	0	19	237.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.82	-34.99	2	3	1	23	238.399	2	↓ MOL2 SDF SMILES Flexibase

62980731

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)	1.40	3.88	-31.67	2	3	1	20	238.399	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	1.48	-1.41	1	3	0	19	237.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.75	-34.93	2	3	1	23	238.399	2	↓ MOL2 SDF SMILES Flexibase

62980732

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)	1.40	3.61	-31.1	2	3	1	20	238.399	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	1.28	-1.5	1	3	0	19	237.391	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.54	-36.54	2	3	1	23	238.399	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 326046
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 = 326046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=326046&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": "326046"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results