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ZINC 12

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ZINC Item

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58312420

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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)	2.33	8.49	-6.35	0	6	0	64	351.472	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	10.45	-38.45	1	6	1	66	352.48	8	↓ MOL2 SDF SMILES Flexibase

63730591

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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)	0.96	4.83	-6.82	0	6	0	64	295.364	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.96	7.14	-40.37	1	6	1	66	296.372	6	↓ MOL2 SDF SMILES Flexibase

49372248

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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)	2.44	7.25	-6.4	0	5	0	61	345.218	5	↓ MOL2 SDF SMILES Flexibase

49372263

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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)	1.64	6.27	-6.47	0	5	0	61	329.175	4	↓ MOL2 SDF SMILES Flexibase

49372290

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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)	1.74	6.3	-6.34	0	5	0	61	331.191	3	↓ MOL2 SDF SMILES Flexibase

49372443

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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)	2.12	6.81	-6.18	0	5	0	61	345.218	4	↓ MOL2 SDF SMILES Flexibase

49546729

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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)	1.42	3.91	-6.72	1	5	0	72	252.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	1.09	-37.81	0	5	-1	75	251.287	4	↓ MOL2 SDF SMILES Flexibase

49546731

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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)	1.42	3.92	-6.71	1	5	0	72	252.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	1.09	-37.81	0	5	-1	75	251.287	4	↓ MOL2 SDF SMILES Flexibase

49559593

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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)	1.11	2.85	-6.26	1	5	0	72	252.295	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	1.15	-38.9	0	5	-1	75	251.287	3	↓ MOL2 SDF SMILES Flexibase

49559594

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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)	1.11	3.73	-6.73	1	5	0	72	252.295	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	1.13	-38.83	0	5	-1	75	251.287	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 181226
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 = 181226 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=181226&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": "181226"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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