ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69760670

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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)	1.44	3.53	-44.99	3	2	1	31	257.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	3.22	-2.8	2	2	0	29	256.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	5.2	-116.35	4	2	2	32	258.456	3	↓ MOL2 SDF SMILES Flexibase

69760671

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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)	1.44	3.72	-45.28	3	2	1	31	257.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	3.43	-2.57	2	2	0	29	256.44	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	5.38	-114.52	4	2	2	32	258.456	3	↓ MOL2 SDF SMILES Flexibase

69761124

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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)	1.86	8	-37.05	1	3	0	45	257.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	5.89	-45.76	0	3	-1	43	256.372	3	↓ MOL2 SDF SMILES Flexibase

69761125

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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)	1.86	7.99	-37.3	1	3	0	45	257.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	5.86	-45.94	0	3	-1	43	256.372	3	↓ MOL2 SDF SMILES Flexibase

69908088

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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)	1.43	4.32	-50.01	3	2	1	31	257.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.97	-2.73	2	2	0	29	256.44	3	↓ MOL2 SDF SMILES Flexibase

69908089

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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)	1.43	5.71	-45.3	3	2	1	31	257.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.41	-2.17	2	2	0	29	256.44	3	↓ MOL2 SDF SMILES Flexibase

69908091

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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)	1.43	4.88	-49.79	3	2	1	31	257.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.38	-2.62	2	2	0	29	256.44	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 445200
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 = 445200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445200&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": "445200"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results