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

53464444

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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)	3.84	6.89	-7.39	1	4	0	45	319.474	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.62	-45.78	2	4	1	46	320.482	3	↓ MOL2 SDF SMILES Flexibase

53464446

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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)	3.84	7.09	-7.72	1	4	0	45	319.474	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	9.82	-44.99	2	4	1	46	320.482	3	↓ MOL2 SDF SMILES Flexibase

42142547

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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)	1.97	3.95	-7.91	1	4	0	45	251.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.67	-45.68	2	4	1	46	252.363	2	↓ MOL2 SDF SMILES Flexibase

42142550

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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)	1.97	3.9	-8.07	1	4	0	45	251.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.62	-46.63	2	4	1	46	252.363	2	↓ MOL2 SDF SMILES Flexibase

42142553

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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)	1.97	3.9	-8.05	1	4	0	45	251.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.62	-46.64	2	4	1	46	252.363	2	↓ MOL2 SDF SMILES Flexibase

42142556

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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)	1.97	3.96	-7.91	1	4	0	45	251.355	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	6.67	-45.66	2	4	1	46	252.363	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 64669
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 = 64669 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=64669&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": "64669"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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