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ZINC 12

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ZINC Item

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11805340

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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)	2.76	-2.94	-38.69	2	2	1	20	231.363	2	↓ MOL2 SDF SMILES Flexibase

62841626

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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)	3.33	8.03	-40.52	2	2	1	20	259.417	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	7.7	-87.56	3	2	2	21	260.425	2	↓ MOL2 SDF SMILES Flexibase

62841627

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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)	3.33	8.05	-42.39	2	2	1	20	259.417	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	7.82	-92.36	3	2	2	21	260.425	2	↓ MOL2 SDF SMILES Flexibase

62841656

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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)	3.00	7.8	-41.37	2	2	1	20	245.39	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.46	-94.33	3	2	2	21	246.398	2	↓ MOL2 SDF SMILES Flexibase

62841663

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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)	3.43	8.46	-38.58	2	2	1	20	259.417	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	9.25	-93.67	3	2	2	21	260.425	2	↓ MOL2 SDF SMILES Flexibase

62850548

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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)	3.67	8.17	-41.48	2	2	1	20	273.444	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	7.73	-99.39	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

62850549

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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)	3.67	8.25	-39.85	2	2	1	20	273.444	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	8.05	-92.68	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

62850590

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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)	3.34	8.13	-45.16	2	2	1	20	259.417	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	8.75	-99.48	3	2	2	21	260.425	3	↓ MOL2 SDF SMILES Flexibase

62850591

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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)	3.90	8.89	-45.75	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	9.61	-97.95	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

62850604

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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)	3.76	8.8	-45.1	2	2	1	20	273.444	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	9.42	-99.84	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45109
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 = 45109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45109&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": "45109"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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