ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62958918

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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)	3.64	8.91	-32.64	2	2	1	16	293.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	7.13	-1.43	1	2	0	15	292.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	10.29	-120.96	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase

62958919

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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)	3.64	9.09	-31.76	2	2	1	16	293.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	6.78	-1.61	1	2	0	15	292.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	10.33	-121.9	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase

62958964

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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)	3.69	8.91	-37.02	2	2	1	16	293.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.65	-2.16	1	2	0	15	292.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	10.27	-123.32	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase

62958965

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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)	4.11	8.97	-38.3	2	2	1	16	313.918	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	6.72	-1.8	1	2	0	15	312.91	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	10.32	-128.22	3	2	2	21	314.926	5	↓ MOL2 SDF SMILES Flexibase

62958973

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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)	3.31	8.35	-36.52	2	2	1	16	279.473	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	6.09	-1.98	1	2	0	15	278.465	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	9.7	-121.92	3	2	2	21	280.481	5	↓ MOL2 SDF SMILES Flexibase

62958981

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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)	3.53	9.18	-36.6	2	2	1	16	293.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	6.92	-2.19	1	2	0	15	292.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	10.53	-122.03	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase

62959005

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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)	3.87	9.01	-36.09	2	2	1	16	293.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.76	-1.46	1	2	0	15	292.492	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	10.23	-119.6	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase

62959006

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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)	3.87	9.05	-37.14	2	2	1	16	293.5	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.81	-1.84	1	2	0	15	292.492	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	10.23	-119.89	3	2	2	21	294.508	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 319867
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 = 319867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=319867&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": "319867"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results