ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54826157

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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)	3.61	8.81	-49.88	2	2	1	40	261.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.72	-10.45	1	2	0	36	260.406	3	↓ MOL2 SDF SMILES Flexibase

54826158

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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)	3.61	9.02	-44.7	2	2	1	40	261.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	8	-8.45	1	2	0	36	260.406	3	↓ MOL2 SDF SMILES Flexibase

54826159

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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)	3.61	9.03	-43.47	2	2	1	40	261.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.82	-6.01	1	2	0	36	260.406	3	↓ MOL2 SDF SMILES Flexibase

54826160

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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)	3.61	8.8	-48.19	2	2	1	40	261.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.69	-8.39	1	2	0	36	260.406	3	↓ MOL2 SDF SMILES Flexibase

70326799

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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)	3.19	7.79	-40.39	2	2	1	26	266.43	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.6	-3.78	1	2	0	21	265.422	4	↓ MOL2 SDF SMILES Flexibase

70326800

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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)	3.19	7.94	-37.19	2	2	1	26	266.43	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.74	-3.33	1	2	0	21	265.422	4	↓ MOL2 SDF SMILES Flexibase

70326802

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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)	3.19	7.94	-37.01	2	2	1	26	266.43	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.75	-3.27	1	2	0	21	265.422	4	↓ MOL2 SDF SMILES Flexibase

70326803

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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)	3.19	7.79	-40.56	2	2	1	26	266.43	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.61	-4	1	2	0	21	265.422	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 156221
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 = 156221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=156221&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": "156221"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results