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ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69469474

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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)	3.12	5.44	-6.42	1	3	0	38	250.367	5	↓ MOL2 SDF SMILES Flexibase

69469476

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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)	3.12	5.61	-6.38	1	3	0	38	250.367	5	↓ MOL2 SDF SMILES Flexibase

69470539

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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)	3.12	6.85	-39.53	2	3	1	34	250.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.88	-5.54	1	3	0	30	249.383	6	↓ MOL2 SDF SMILES Flexibase

69470542

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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)	3.12	7	-40.22	2	3	1	34	250.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.91	-5.13	1	3	0	30	249.383	6	↓ MOL2 SDF SMILES Flexibase

69470545

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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)	3.62	7.9	-40.2	2	3	1	34	264.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.67	-5.02	1	3	0	30	263.41	7	↓ MOL2 SDF SMILES Flexibase

69470546

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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)	3.62	7.32	-41.19	2	3	1	34	264.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.25	-5.29	1	3	0	30	263.41	7	↓ MOL2 SDF SMILES Flexibase

69470548

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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)	3.12	7.14	-40.13	2	3	1	34	250.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.91	-5.32	1	3	0	30	249.383	6	↓ MOL2 SDF SMILES Flexibase

69470549

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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)	3.12	6.69	-41.15	2	3	1	34	250.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.62	-5.34	1	3	0	30	249.383	6	↓ MOL2 SDF SMILES Flexibase

70092377

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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)	2.52	5.32	-5.71	1	3	0	38	250.367	4	↓ MOL2 SDF SMILES Flexibase

70092378

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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)	2.52	4.58	-5.74	1	3	0	38	250.367	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 270697
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 = 270697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=270697&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": "270697"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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