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ZINC 12

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ZINC Item

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61455841

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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)	2.48	7.34	-7.33	2	3	0	42	241.338	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.67	-23.89	3	3	1	43	242.346	3	↓ MOL2 SDF SMILES Flexibase

61458675

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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)	3.15	9.42	-7.58	0	3	0	33	254.333	4	↓ MOL2 SDF SMILES Flexibase

61479325

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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)	2.93	10.88	-35.02	1	4	0	58	270.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	10.41	-50.14	0	4	-1	56	269.324	4	↓ MOL2 SDF SMILES Flexibase

61479629

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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)	2.70	7.03	-7.82	1	3	0	36	256.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.47	-23.06	2	3	1	38	257.357	4	↓ MOL2 SDF SMILES Flexibase

61479716

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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)	3.93	10.94	-6.57	0	2	0	16	274.795	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	11.4	-24.28	1	2	1	17	275.803	4	↓ MOL2 SDF SMILES Flexibase

61480677

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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)	2.54	7.55	-52.16	3	3	1	44	256.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	7.19	-6.45	2	3	0	42	255.365	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.01	-101.57	4	3	2	45	257.381	4	↓ MOL2 SDF SMILES Flexibase

61480682

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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)	3.29	10.34	-43.88	2	3	1	33	284.427	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	9.5	-5.14	1	3	0	28	283.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	10.78	-94.59	3	3	2	34	285.435	6	↓ MOL2 SDF SMILES Flexibase

61480758

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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)	2.92	9.47	-45.01	2	3	1	33	270.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	8.58	-5.41	1	3	0	28	269.392	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	9.92	-94.6	3	3	2	34	271.408	5	↓ MOL2 SDF SMILES Flexibase

71390082

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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)	3.11	9.92	-6.8	0	3	0	40	251.333	3	↓ MOL2 SDF SMILES Flexibase

37181014

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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)	2.99	8.31	-40.21	2	4	0	66	256.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	7.86	-47.57	1	4	-1	65	255.297	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 217325
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 = 217325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=217325&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": "217325"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results