ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

67447168

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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)	2.55	8.95	-84.95	4	3	2	33	317.521	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	9.88	-191.54	5	3	3	38	318.529	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	7.35	-95.07	4	3	2	36	317.521	5	↓ MOL2 SDF SMILES Flexibase

67447169

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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)	2.55	8.72	-83.03	4	3	2	33	317.521	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	9.66	-184.66	5	3	3	38	318.529	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	7.74	-85.99	4	3	2	36	317.521	5	↓ MOL2 SDF SMILES Flexibase

67934190

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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)	1.76	5.87	-108.27	4	4	2	67	352.544	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.86	-49.32	3	4	1	63	351.536	4	↓ MOL2 SDF SMILES Flexibase

67934191

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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)	1.76	5.91	-105.3	4	4	2	67	352.544	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.97	-48.02	3	4	1	63	351.536	4	↓ MOL2 SDF SMILES Flexibase

67956132

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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)	2.93	7.66	-94.45	4	3	2	42	304.478	4	↓ MOL2 SDF SMILES Flexibase

67956379

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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)	1.52	5.8	-157.67	7	3	3	61	290.475	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	5.4	-95.41	6	3	2	59	289.467	4	↓ MOL2 SDF SMILES Flexibase

67967921

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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)	1.89	5.26	-92.55	5	3	2	53	290.451	4	↓ MOL2 SDF SMILES Flexibase

67967925

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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)	1.89	5.17	-92.04	5	3	2	53	290.451	4	↓ MOL2 SDF SMILES Flexibase

67975003

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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)	1.03	2.73	-110.3	6	5	2	93	339.505	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	1.54	-48.47	5	5	1	89	338.497	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 523768
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 = 523768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=523768&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": "523768"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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