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ZINC 12

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ZINC Item

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61413562

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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)	2.57	3.46	-8.19	2	3	0	52	241.319	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	3.79	-50.37	3	3	1	53	242.327	2	↓ MOL2 SDF SMILES Flexibase

61413563

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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)	2.57	3.45	-8.04	2	3	0	52	241.319	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	3.78	-50.33	3	3	1	53	242.327	2	↓ MOL2 SDF SMILES Flexibase

61414218

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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)	2.95	4.34	-7.51	1	3	0	38	255.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	5.52	-43.92	2	3	1	42	256.354	3	↓ MOL2 SDF SMILES Flexibase

61414220

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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)	2.95	4.39	-7.48	1	3	0	38	255.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	5.6	-44.31	2	3	1	42	256.354	3	↓ MOL2 SDF SMILES Flexibase

61414455

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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)	3.32	5.34	-7.34	1	3	0	38	269.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	6.45	-42.28	2	3	1	42	270.381	4	↓ MOL2 SDF SMILES Flexibase

61414456

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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)	3.32	5.36	-7.55	1	3	0	38	269.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	6.45	-42.29	2	3	1	42	270.381	4	↓ MOL2 SDF SMILES Flexibase

61414545

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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)	3.83	6.09	-7.26	1	3	0	38	283.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.2	-42.89	2	3	1	42	284.408	5	↓ MOL2 SDF SMILES Flexibase

61414547

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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)	3.83	6.11	-7.43	1	3	0	38	283.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	7.2	-42.91	2	3	1	42	284.408	5	↓ MOL2 SDF SMILES Flexibase

61416918

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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)	2.53	3.36	-8.94	1	3	0	46	242.303	2	↓ MOL2 SDF SMILES Flexibase

61416921

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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)	2.53	3.33	-8.86	1	3	0	46	242.303	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 214763
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 = 214763 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=214763&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": "214763"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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