ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61329718

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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)	1.76	5	-44.62	2	3	1	44	262.402	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.64	-5.1	1	3	0	39	261.394	1	↓ MOL2 SDF SMILES Flexibase

61329722

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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)	1.76	5.22	-46.06	2	3	1	44	262.402	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.98	-5.45	1	3	0	39	261.394	1	↓ MOL2 SDF SMILES Flexibase

61329816

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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)	0.70	2.49	-35.71	4	4	1	60	280.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	1.05	-5.26	3	4	0	58	279.409	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.29	-25.95	3	4	0	63	279.409	2	↓ MOL2 SDF SMILES Flexibase

61329818

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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)	0.70	2.03	-39.77	4	4	1	60	280.417	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	0.67	-7.14	3	4	0	58	279.409	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	1.06	-25.66	3	4	0	63	279.409	2	↓ MOL2 SDF SMILES Flexibase

61330008

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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)	1.90	5.42	-39.44	2	2	1	20	237.392	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	4.18	-1.72	1	2	0	15	236.384	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	5.89	-32.94	2	2	1	16	237.392	1	↓ MOL2 SDF SMILES Flexibase

61330012

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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)	1.90	5.47	-38.4	2	2	1	20	237.392	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	4.25	-1.97	1	2	0	15	236.384	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	5.87	-33.42	2	2	1	16	237.392	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210792
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 = 210792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210792&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": "210792"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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