ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70104746

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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)	3.51	8.68	-34.97	4	3	1	52	290.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	8.37	-10.14	3	3	0	51	289.448	5	↓ MOL2 SDF SMILES Flexibase

70104747

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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)	3.51	8.75	-34.86	4	3	1	52	290.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	8.45	-10.49	3	3	0	51	289.448	5	↓ MOL2 SDF SMILES Flexibase

70104792

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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)	4.05	9.24	-34.72	4	3	1	52	304.483	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.02	-9.88	3	3	0	51	303.475	6	↓ MOL2 SDF SMILES Flexibase

70104793

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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)	4.05	9.32	-34.26	4	3	1	52	304.483	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.09	-9.96	3	3	0	51	303.475	6	↓ MOL2 SDF SMILES Flexibase

70109577

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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)	3.28	10.23	-35.21	2	4	0	66	274.364	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	9.91	-48.9	1	4	-1	65	273.356	5	↓ MOL2 SDF SMILES Flexibase

70109578

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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)	3.28	10.29	-34.64	2	4	0	66	274.364	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	10.01	-49.3	1	4	-1	65	273.356	5	↓ MOL2 SDF SMILES Flexibase

70109605

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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)	3.82	10.8	-35.46	2	4	0	66	288.391	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	10.57	-49.25	1	4	-1	65	287.383	6	↓ MOL2 SDF SMILES Flexibase

70109606

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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)	3.82	10.87	-34.75	2	4	0	66	288.391	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	10.64	-49.57	1	4	-1	65	287.383	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 522652
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 = 522652 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=522652&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": "522652"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results