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ZINC 12

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ZINC Item

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62797339

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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)	1.31	4.47	-9.31	1	4	0	59	226.235	2	↓ MOL2 SDF SMILES Flexibase

62797340

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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)	1.31	4.6	-9.25	1	4	0	59	226.235	2	↓ MOL2 SDF SMILES Flexibase

62797489

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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)	1.35	4.78	-52.51	3	4	1	67	226.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	4.46	-8.67	2	4	0	65	225.251	2	↓ MOL2 SDF SMILES Flexibase

62797490

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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)	1.35	4.78	-52.46	3	4	1	67	226.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	4.46	-8.21	2	4	0	65	225.251	2	↓ MOL2 SDF SMILES Flexibase

62797655

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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)	1.73	6.61	-46.41	2	4	1	56	240.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.32	-7.91	1	4	0	51	239.278	3	↓ MOL2 SDF SMILES Flexibase

62797656

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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)	1.73	6.49	-46.08	2	4	1	56	240.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.28	-8.37	1	4	0	51	239.278	3	↓ MOL2 SDF SMILES Flexibase

62797847

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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)	2.10	7.45	-44.69	2	4	1	56	254.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	6.26	-7.75	1	4	0	51	253.305	4	↓ MOL2 SDF SMILES Flexibase

62797848

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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)	2.10	7.32	-44.35	2	4	1	56	254.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	6.21	-8.18	1	4	0	51	253.305	4	↓ MOL2 SDF SMILES Flexibase

62797963

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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)	2.61	8.08	-45.09	2	4	1	56	268.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.09	-7.53	1	4	0	51	267.332	5	↓ MOL2 SDF SMILES Flexibase

62797964

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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)	2.61	8.09	-45.01	2	4	1	56	268.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.93	-7.96	1	4	0	51	267.332	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 273170
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 = 273170 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=273170&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": "273170"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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