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ZINC 12

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ZINC Item

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37099293

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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)	4.11	9.84	-45.07	2	1	1	17	284.345	3	↓ MOL2 SDF SMILES Flexibase

37100039

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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)	4.58	10.02	-37.59	2	1	1	17	284.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	9.26	-2.6	1	1	0	12	283.337	3	↓ MOL2 SDF SMILES Flexibase

37100040

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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)	4.58	9.8	-39.69	2	1	1	17	284.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	9.27	-4.09	1	1	0	12	283.337	3	↓ MOL2 SDF SMILES Flexibase

37100041

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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)	4.58	9.8	-39.67	2	1	1	17	284.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	8.68	-2.71	1	1	0	12	283.337	3	↓ MOL2 SDF SMILES Flexibase

37100042

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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)	4.58	9.68	-37.26	2	1	1	17	284.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	9.49	-3.55	1	1	0	12	283.337	3	↓ MOL2 SDF SMILES Flexibase

70111617

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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)	4.03	9.93	-38.16	2	1	1	17	244.402	2	↓ MOL2 SDF SMILES Flexibase

70111618

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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)	4.03	9.75	-40.35	2	1	1	17	244.402	2	↓ MOL2 SDF SMILES Flexibase

70111619

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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)	4.03	9.98	-40.08	2	1	1	17	244.402	2	↓ MOL2 SDF SMILES Flexibase

70111620

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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)	4.03	9.57	-40.51	2	1	1	17	244.402	2	↓ MOL2 SDF SMILES Flexibase

48970354

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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)	1.11	8.29	-34.72	3	2	1	30	259.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	8.62	-126.58	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

48970355

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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)	1.11	7.54	-33.89	3	2	1	30	259.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	7.83	-121.19	4	2	2	32	260.425	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 146726
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 = 146726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=146726&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": "146726"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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