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ZINC 12

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ZINC Item

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69499574

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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)	2.60	4.37	-4.09	1	3	0	46	244.338	2	↓ MOL2 SDF SMILES Flexibase

69499577

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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)	2.60	4.55	-4.25	1	3	0	46	244.338	2	↓ MOL2 SDF SMILES Flexibase

69499812

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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)	0.90	4.81	-47	3	3	1	53	244.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.51	-3.17	2	3	0	52	243.354	2	↓ MOL2 SDF SMILES Flexibase

69499814

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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)	0.90	4.94	-51.42	3	3	1	53	244.362	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.67	-3.95	2	3	0	52	243.354	2	↓ MOL2 SDF SMILES Flexibase

69499816

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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)	3.15	6.6	-41.26	2	3	1	42	258.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	5.51	-3.66	1	3	0	38	257.381	3	↓ MOL2 SDF SMILES Flexibase

69499818

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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)	3.15	6.56	-43.56	2	3	1	42	258.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	5.86	-3.86	1	3	0	38	257.381	3	↓ MOL2 SDF SMILES Flexibase

69499821

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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)	3.52	7.45	-39.49	2	3	1	42	272.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.44	-3.52	1	3	0	38	271.408	4	↓ MOL2 SDF SMILES Flexibase

69499824

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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)	3.52	7.47	-40.32	2	3	1	42	272.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.75	-3.56	1	3	0	38	271.408	4	↓ MOL2 SDF SMILES Flexibase

69499826

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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	8.2	-40.05	2	3	1	42	286.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.2	-3.42	1	3	0	38	285.435	5	↓ MOL2 SDF SMILES Flexibase

69499828

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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	8.22	-40.85	2	3	1	42	286.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.51	-3.52	1	3	0	38	285.435	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 358526
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 = 358526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=358526&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": "358526"        

    });
</script>

ZINC 12

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