ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61439743

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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)	3.77	7.6	-8.69	1	4	0	47	306.822	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	7.98	-29.19	2	4	1	48	307.83	3	↓ MOL2 SDF SMILES Flexibase

61439962

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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)	1.54	4.86	-44.99	4	5	1	74	288.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.52	-9.53	3	5	0	73	287.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	5.13	-104.69	5	5	2	75	289.408	4	↓ MOL2 SDF SMILES Flexibase

61439964

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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)	1.54	4.78	-44.77	4	5	1	74	288.4	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.47	-9.45	3	5	0	73	287.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	4.96	-107.77	5	5	2	75	289.408	4	↓ MOL2 SDF SMILES Flexibase

61439967

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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)	1.94	5.39	-47.15	4	5	1	74	302.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.07	-8.5	3	5	0	73	301.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.67	-97.79	5	5	2	75	303.435	4	↓ MOL2 SDF SMILES Flexibase

61439969

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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)	1.94	5.15	-43.51	4	5	1	74	302.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.92	-9.27	3	5	0	73	301.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.66	-102.28	5	5	2	75	303.435	4	↓ MOL2 SDF SMILES Flexibase

61439970

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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)	1.94	5.12	-43.82	4	5	1	74	302.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.8	-9.5	3	5	0	73	301.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.59	-104.24	5	5	2	75	303.435	4	↓ MOL2 SDF SMILES Flexibase

61439972

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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)	1.94	5.29	-47.49	4	5	1	74	302.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	4.98	-8.5	3	5	0	73	301.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.65	-97.27	5	5	2	75	303.435	4	↓ MOL2 SDF SMILES Flexibase

61441080

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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)	2.57	6.21	-32.77	4	5	1	74	288.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.08	-10.74	3	5	0	73	287.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.59	-77.17	5	5	2	75	289.408	3	↓ MOL2 SDF SMILES Flexibase

61441095

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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)	2.95	6.83	-31.75	3	5	1	60	302.427	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	6.7	-10.7	2	5	0	59	301.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	7.21	-75.85	4	5	2	61	303.435	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 216358
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 = 216358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=216358&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": "216358"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results