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

37191981

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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)	2.47	6.79	-14.54	2	5	0	73	298.371	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.27	-39.75	3	5	1	75	299.379	3	↓ MOL2 SDF SMILES Flexibase

37191989

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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)	2.70	6.64	-12.18	2	5	0	73	318.789	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	7.1	-39.95	3	5	1	75	319.797	3	↓ MOL2 SDF SMILES Flexibase

37191991

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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)	2.47	6.8	-14.06	2	5	0	73	298.371	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.28	-39.01	3	5	1	75	299.379	3	↓ MOL2 SDF SMILES Flexibase

37192055

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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)	2.47	7	-14.82	2	5	0	73	298.371	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.48	-39.7	3	5	1	75	299.379	3	↓ MOL2 SDF SMILES Flexibase

37192117

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)	2.83	6.74	-11.82	2	5	0	73	363.24	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	7.21	-39.62	3	5	1	75	364.248	3	↓ MOL2 SDF SMILES Flexibase

37192286

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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)	2.07	6.13	-15.29	2	5	0	73	284.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.61	-40.19	3	5	1	75	285.352	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545821
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 = 545821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545821&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": "545821"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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