ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70305124

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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)	2.42	5.46	-61.13	2	3	1	51	312.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	4.92	-10.28	1	3	0	46	311.422	3	↓ MOL2 SDF SMILES Flexibase

70305125

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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)	2.42	6.07	-57.97	2	3	1	51	312.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	5.03	-10.97	1	3	0	46	311.422	3	↓ MOL2 SDF SMILES Flexibase

70305126

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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)	2.42	5.99	-58.35	2	3	1	51	312.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	5.34	-11.1	1	3	0	46	311.422	3	↓ MOL2 SDF SMILES Flexibase

70305127

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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)	2.42	5.45	-61.1	2	3	1	51	312.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	5.38	-11.28	1	3	0	46	311.422	3	↓ MOL2 SDF SMILES Flexibase

70306027

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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)	2.28	5.4	-60.74	2	3	1	51	294.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	4.86	-10.94	1	3	0	46	293.432	3	↓ MOL2 SDF SMILES Flexibase

70306028

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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)	2.28	6	-57.63	2	3	1	51	294.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	4.97	-11.76	1	3	0	46	293.432	3	↓ MOL2 SDF SMILES Flexibase

70306029

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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)	2.28	5.92	-57.99	2	3	1	51	294.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.26	-11.25	1	3	0	46	293.432	3	↓ MOL2 SDF SMILES Flexibase

70306030

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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)	2.28	5.38	-60.79	2	3	1	51	294.44	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	5.32	-11.4	1	3	0	46	293.432	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 533399
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 = 533399 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=533399&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": "533399"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results