ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70005900

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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)	-0.02	5.16	-60.03	2	4	1	47	211.314	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	3.81	-13.28	1	4	0	43	210.306	1	↓ MOL2 SDF SMILES Flexibase

70005905

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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)	-0.02	5.2	-59.43	2	4	1	47	211.314	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	3.83	-13.1	1	4	0	43	210.306	1	↓ MOL2 SDF SMILES Flexibase

70005917

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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)	0.53	5.64	-56.21	2	4	1	47	225.341	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.39	-13.38	1	4	0	43	224.333	1	↓ MOL2 SDF SMILES Flexibase

70005920

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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)	0.53	5.63	-56.42	2	4	1	47	225.341	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.32	-12.2	1	4	0	43	224.333	1	↓ MOL2 SDF SMILES Flexibase

70005922

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)	0.53	5.69	-57.04	2	4	1	47	225.341	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.43	-13.31	1	4	0	43	224.333	1	↓ MOL2 SDF SMILES Flexibase

70005925

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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)	0.53	5.7	-56.84	2	4	1	47	225.341	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.39	-12.54	1	4	0	43	224.333	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 518413
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 = 518413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=518413&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": "518413"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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