ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69761824

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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)	1.09	3.97	-46.36	3	3	1	48	229.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	3.72	-5.78	2	3	0	46	228.361	2	↓ MOL2 SDF SMILES Flexibase

69761825

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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)	1.09	4.1	-47.58	3	3	1	48	229.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	3.49	-6.23	2	3	0	46	228.361	2	↓ MOL2 SDF SMILES Flexibase

69761826

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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)	1.09	4.18	-48.22	3	3	1	48	229.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.32	-5.82	2	3	0	46	228.361	2	↓ MOL2 SDF SMILES Flexibase

69761827

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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)	1.09	4.46	-47.16	3	3	1	48	229.369	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.53	-5.79	2	3	0	46	228.361	2	↓ MOL2 SDF SMILES Flexibase

69909723

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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)	1.49	4.64	-45.4	3	3	1	48	243.396	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.37	-5.77	2	3	0	46	242.388	2	↓ MOL2 SDF SMILES Flexibase

69909724

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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)	1.49	4.92	-41.31	3	3	1	48	243.396	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.69	-5.16	2	3	0	46	242.388	2	↓ MOL2 SDF SMILES Flexibase

69909725

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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)	1.49	5.52	-45.68	3	3	1	48	243.396	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	5.26	-6.1	2	3	0	46	242.388	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 445523
filter.purchasability = annotated
page.format = targets
page.num = 1
VisitorId = 5acf7ce1-1dd0-4cd5-a28e-52ac730eeecf

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 = 445523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445523&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": "445523"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results