ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62952634

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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)	1.25	4.33	-34.21	3	3	1	34	252.426	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.35	-0.73	2	3	0	32	251.418	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.52	-26.31	3	3	1	34	252.426	2	↓ MOL2 SDF SMILES Flexibase

62952635

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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)	1.25	4.13	-34.83	3	3	1	34	252.426	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.39	-0.93	2	3	0	32	251.418	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	3.99	-121.88	4	3	2	35	253.434	2	↓ MOL2 SDF SMILES Flexibase

62952651

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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)	1.92	5.9	-26.51	3	3	1	34	280.48	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	4.23	-0.18	2	3	0	32	279.472	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.37	-124.24	4	3	2	35	281.488	3	↓ MOL2 SDF SMILES Flexibase

62952652

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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)	1.92	5	-28.51	3	3	1	34	280.48	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	3.35	-0.28	2	3	0	32	279.472	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.5	-101.15	4	3	2	35	281.488	3	↓ MOL2 SDF SMILES Flexibase

62954136

Analogs

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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)	2.13	5.38	-32.88	2	2	1	16	209.357	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.42	-37.78	2	2	1	20	209.357	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	3.2	-0.64	1	2	0	15	208.349	1	↓ MOL2 SDF SMILES Flexibase

62954137

Analogs

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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)	2.13	5.41	-32.42	2	2	1	16	209.357	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	3.27	-1.06	1	2	0	15	208.349	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	4.47	-37.45	2	2	1	20	209.357	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 317643
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 = 317643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=317643&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": "317643"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results