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

4737096

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)	0.94	4.02	-25.02	2	7	0	82	350.375	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.93	-58.46	1	7	-1	88	349.367	2	↓ MOL2 SDF SMILES Flexibase

4737097

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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)	0.94	4.45	-29.06	2	7	0	82	350.375	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	3.37	-63.52	1	7	-1	88	349.367	2	↓ MOL2 SDF SMILES Flexibase

4737098

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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)	1.21	4.19	-24.2	2	8	0	91	376.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.09	-58.25	1	8	-1	97	375.43	4	↓ MOL2 SDF SMILES Flexibase

4737099

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)	1.21	4.62	-29.35	2	8	0	91	376.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	3.54	-65.05	1	8	-1	97	375.43	4	↓ MOL2 SDF SMILES Flexibase

4737100

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)	1.65	4.61	-24.26	2	7	0	82	400.382	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	3.52	-57.42	1	7	-1	88	399.374	3	↓ MOL2 SDF SMILES Flexibase

4737101

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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)	1.65	5.41	-27.1	2	7	0	82	400.382	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	4.32	-61.71	1	7	-1	88	399.374	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 248826
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 = 248826 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=248826&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": "248826"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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