ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61328724

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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)	3.65	9.85	-38.29	2	2	1	26	302.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.82	-4.5	1	2	0	21	301.455	5	↓ MOL2 SDF SMILES Flexibase

61328727

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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)	3.65	9.25	-39.52	2	2	1	26	302.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.75	-4.22	1	2	0	21	301.455	5	↓ MOL2 SDF SMILES Flexibase

61328729

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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)	3.65	9.26	-39.56	2	2	1	26	302.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.77	-4.35	1	2	0	21	301.455	5	↓ MOL2 SDF SMILES Flexibase

61328732

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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)	3.65	9.86	-38.37	2	2	1	26	302.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.88	-4.86	1	2	0	21	301.455	5	↓ MOL2 SDF SMILES Flexibase

61329049

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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)	2.87	8.62	-40.72	2	2	1	26	274.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	7.42	-4.77	1	2	0	21	273.401	5	↓ MOL2 SDF SMILES Flexibase

61329052

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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)	2.87	8.61	-41.53	2	2	1	26	274.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	7.53	-4.32	1	2	0	21	273.401	5	↓ MOL2 SDF SMILES Flexibase

61329055

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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)	3.29	9.3	-40.75	2	2	1	26	288.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	8.09	-4.86	1	2	0	21	287.428	5	↓ MOL2 SDF SMILES Flexibase

61329058

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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)	3.29	9.29	-41.5	2	2	1	26	288.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	8.2	-4.45	1	2	0	21	287.428	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210759
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 = 210759 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210759&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": "210759"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results