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ZINC 12

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ZINC Item

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61447535

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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)	-2.60	6.11	-44.45	1	6	0	80	223.232	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.60	5.57	-48.1	0	6	-1	78	222.224	3	↓ MOL2 SDF SMILES Flexibase

61447538

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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)	-2.60	5.73	-24.03	1	6	0	80	223.232	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.60	5.22	-50.41	0	6	-1	78	222.224	3	↓ MOL2 SDF SMILES Flexibase

61447539

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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)	-1.79	5.94	-43.57	0	6	-1	78	256.669	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.79	6.47	-41.59	1	6	0	80	257.677	3	↓ MOL2 SDF SMILES Flexibase

61447541

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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)	-1.79	5.59	-45.54	0	6	-1	78	256.669	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.79	6.09	-21.08	1	6	0	80	257.677	3	↓ MOL2 SDF SMILES Flexibase

61447543

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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)	-2.04	5.71	-46.18	0	6	-1	78	258.204	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.04	6.16	-46.33	1	6	0	80	259.212	4	↓ MOL2 SDF SMILES Flexibase

61447548

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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)	-2.04	5.24	-49.2	0	6	-1	78	258.204	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.04	5.78	-22.36	1	6	0	80	259.212	4	↓ MOL2 SDF SMILES Flexibase

61447742

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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)	-2.22	6.89	-44.24	1	6	0	80	237.259	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.22	6.44	-48.02	0	6	-1	78	236.251	4	↓ MOL2 SDF SMILES Flexibase

61447746

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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)	-2.22	6.33	-28.72	1	6	0	80	237.259	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.22	6.1	-50.56	0	6	-1	78	236.251	4	↓ MOL2 SDF SMILES Flexibase

69973532

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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	1.66	-32.54	2	5	1	60	196.23	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.29	1.12	-16.65	1	5	0	58	195.222	2	↓ MOL2 SDF SMILES Flexibase

69973534

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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	1.68	-31.83	2	5	1	60	196.23	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.29	1.16	-17.72	1	5	0	58	195.222	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 216844
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 = 216844 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=216844&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": "216844"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results