ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37188070

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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)	1.51	3.73	-59.89	2	3	1	51	284.426	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	3.37	-12.61	1	3	0	46	283.418	2	↓ MOL2 SDF SMILES Flexibase

37188071

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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)	1.51	4.43	-60.27	2	3	1	51	284.426	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	3.79	-12.44	1	3	0	46	283.418	2	↓ MOL2 SDF SMILES Flexibase

37188072

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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)	1.51	4.45	-60.24	2	3	1	51	284.426	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	3.33	-12.79	1	3	0	46	283.418	2	↓ MOL2 SDF SMILES Flexibase

37188073

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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)	1.51	3.74	-59.53	2	3	1	51	284.426	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	3.8	-13.6	1	3	0	46	283.418	2	↓ MOL2 SDF SMILES Flexibase

37276639

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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)	1.95	4.56	-55.66	2	3	1	51	298.453	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	3.51	-12.2	1	3	0	46	297.445	2	↓ MOL2 SDF SMILES Flexibase

37276641

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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)	1.95	3.85	-56.32	2	3	1	51	298.453	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	3.58	-11.61	1	3	0	46	297.445	2	↓ MOL2 SDF SMILES Flexibase

37276642

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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)	1.95	4.63	-57.11	2	3	1	51	298.453	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	3.92	-12.21	1	3	0	46	297.445	2	↓ MOL2 SDF SMILES Flexibase

37276644

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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)	1.95	4.72	-53.7	2	3	1	51	298.453	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	3.93	-12.39	1	3	0	46	297.445	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545246
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 = 545246 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545246&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": "545246"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results