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ZINC 12

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ZINC Item

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55084178

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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)	-0.51	7.37	-36.62	1	6	0	68	301.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.51	5.55	-38.89	0	6	-1	67	300.404	3	↓ MOL2 SDF SMILES Flexibase

55084180

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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)	-0.51	7.36	-37.58	1	6	0	68	301.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.51	5.96	-40.08	0	6	-1	67	300.404	3	↓ MOL2 SDF SMILES Flexibase

55084222

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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)	-0.51	6.65	-50.57	1	6	0	68	301.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.51	4.97	-44.07	0	6	-1	67	300.404	3	↓ MOL2 SDF SMILES Flexibase

55084224

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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)	-0.51	6.71	-49.9	1	6	0	68	301.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.51	4.84	-43.82	0	6	-1	67	300.404	3	↓ MOL2 SDF SMILES Flexibase

55084442

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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)	-0.60	8.13	-41	1	6	0	68	301.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	5.8	-38.63	0	6	-1	67	300.404	3	↓ MOL2 SDF SMILES Flexibase

55084460

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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)	-0.60	7.03	-51.78	1	6	0	68	301.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	5.24	-44.01	0	6	-1	67	300.404	3	↓ MOL2 SDF SMILES Flexibase

40550820

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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)	-2.36	3.86	-42.17	0	7	-1	84	286.333	1	↓ MOL2 SDF SMILES Flexibase

40550821

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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)	-2.36	5.03	-44.79	0	7	-1	84	286.333	1	↓ MOL2 SDF SMILES Flexibase

48946337

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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)	-0.53	7.42	-37.35	1	6	0	68	301.412	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.53	5.36	-40.18	0	6	-1	67	300.404	2	↓ MOL2 SDF SMILES Flexibase

48946372

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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)	-0.53	6.32	-48.68	1	6	0	68	301.412	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.53	4.24	-44.09	0	6	-1	67	300.404	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 395329
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 = 395329 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=395329&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": "395329"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results