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ZINC 12

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ZINC Item

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69683886

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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)	0.76	4.32	-46.67	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	4.75	-88.24	4	4	2	56	208.309	2	↓ MOL2 SDF SMILES Flexibase

69683890

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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)	0.76	4.44	-48.07	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	4.87	-88.79	4	4	2	56	208.309	2	↓ MOL2 SDF SMILES Flexibase

69683934

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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)	0.41	3.66	-46.71	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	4.1	-89	4	4	2	56	208.309	2	↓ MOL2 SDF SMILES Flexibase

69683937

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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)	0.41	3.79	-47.96	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	4.23	-89.54	4	4	2	56	208.309	2	↓ MOL2 SDF SMILES Flexibase

69683981

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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)	1.34	5.09	-46.59	3	4	1	54	221.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	5.47	-88.21	4	4	2	56	222.336	3	↓ MOL2 SDF SMILES Flexibase

69683984

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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)	1.34	5.22	-47.77	3	4	1	54	221.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	5.59	-88.83	4	4	2	56	222.336	3	↓ MOL2 SDF SMILES Flexibase

69684057

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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)	0.85	4.27	-47.06	3	4	1	54	221.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	4.67	-86.25	4	4	2	56	222.336	2	↓ MOL2 SDF SMILES Flexibase

69684059

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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)	0.85	4.39	-48.41	3	4	1	54	221.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	4.79	-86.8	4	4	2	56	222.336	2	↓ MOL2 SDF SMILES Flexibase

69684085

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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)	0.32	3.69	-46.38	3	4	1	54	193.274	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.32	4.18	-90.85	4	4	2	56	194.282	2	↓ MOL2 SDF SMILES Flexibase

69684087

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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)	0.32	3.81	-47.59	3	4	1	54	193.274	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.32	4.31	-91.38	4	4	2	56	194.282	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 395218
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 = 395218 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=395218&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": "395218"        

    });
</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