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ZINC 12

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ZINC Item

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53300703

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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)	4.64	9.3	-41.23	3	1	1	28	266.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	9.42	-2.53	2	1	0	26	265.4	2	↓ MOL2 SDF SMILES Flexibase

53300705

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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)	4.64	9.56	-37.09	3	1	1	28	266.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	9.39	-3.27	2	1	0	26	265.4	2	↓ MOL2 SDF SMILES Flexibase

49257448

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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)	4.22	8.85	-3.48	1	1	0	20	252.357	2	↓ MOL2 SDF SMILES Flexibase

49257449

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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)	4.22	8.85	-4.64	1	1	0	20	252.357	2	↓ MOL2 SDF SMILES Flexibase

49257557

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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)	4.27	9.16	-40.32	3	1	1	28	252.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	8.79	-3.02	2	1	0	26	251.373	2	↓ MOL2 SDF SMILES Flexibase

49257559

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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)	4.27	9.21	-37.53	3	1	1	28	252.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	8.98	-3.09	2	1	0	26	251.373	2	↓ MOL2 SDF SMILES Flexibase

49346214

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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)	4.15	7.48	-4.44	1	1	0	20	276.738	2	↓ MOL2 SDF SMILES Flexibase

49346218

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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)	4.15	7.81	-4.66	1	1	0	20	276.738	2	↓ MOL2 SDF SMILES Flexibase

49346459

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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)	4.19	7.9	-36.11	3	1	1	28	276.762	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	8.06	-3.94	2	1	0	26	275.754	2	↓ MOL2 SDF SMILES Flexibase

49346462

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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)	4.19	8.28	-32.97	3	1	1	28	276.762	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	8.09	-3.21	2	1	0	26	275.754	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39179
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 = 39179 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39179&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": "39179"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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