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ZINC 12

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ZINC Item

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62922061

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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)	0.39	7	-53.04	1	6	0	68	269.345	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	4.99	-44.41	0	6	-1	67	268.337	1	↓ MOL2 SDF SMILES Flexibase

62922063

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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)	0.39	7.15	-80.52	1	6	0	68	269.345	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	5.05	-58.26	0	6	-1	67	268.337	1	↓ MOL2 SDF SMILES Flexibase

62922066

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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)	0.73	7.73	-76.27	1	6	0	68	283.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	5.62	-47.68	0	6	-1	67	282.364	2	↓ MOL2 SDF SMILES Flexibase

62922068

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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)	0.73	7.65	-79.83	1	6	0	68	283.372	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	5.54	-57.56	0	6	-1	67	282.364	2	↓ MOL2 SDF SMILES Flexibase

62922070

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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)	1.29	8.49	-76.52	1	6	0	68	297.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	6.4	-48.02	0	6	-1	67	296.391	3	↓ MOL2 SDF SMILES Flexibase

62922072

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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)	1.29	8.4	-80.04	1	6	0	68	297.399	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	6.3	-58	0	6	-1	67	296.391	3	↓ MOL2 SDF SMILES Flexibase

62926023

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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)	0.69	6.29	-82.35	2	6	0	80	283.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	4.88	-49.08	1	6	-1	76	282.364	3	↓ MOL2 SDF SMILES Flexibase

62926024

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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)	0.69	6.2	-85.13	2	6	0	80	283.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	4.78	-58.85	1	6	-1	76	282.364	3	↓ MOL2 SDF SMILES Flexibase

62934333

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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)	-0.25	6.38	-55.85	0	7	-1	84	296.347	1	↓ MOL2 SDF SMILES Flexibase

62934334

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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)	-0.25	6.5	-55.2	0	7	-1	84	296.347	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 309147
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 = 309147 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=309147&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": "309147"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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