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

52424050

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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)	1.76	7.24	-96.47	3	3	2	24	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.64	-31.85	2	3	1	23	240.415	5	↓ MOL2 SDF SMILES Flexibase

52424052

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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)	1.76	7.01	-90.31	3	3	2	24	241.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.32	-32.57	2	3	1	23	240.415	5	↓ MOL2 SDF SMILES Flexibase

52424091

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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)	0.98	5.67	-85.88	3	3	2	24	213.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.82	-33.53	2	3	1	23	212.361	4	↓ MOL2 SDF SMILES Flexibase

52424093

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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)	0.98	5.86	-90.33	3	3	2	24	213.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.38	-31.25	2	3	1	23	212.361	4	↓ MOL2 SDF SMILES Flexibase

52424116

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)	1.52	6.34	-86.65	3	3	2	24	227.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.48	-33.76	2	3	1	23	226.388	5	↓ MOL2 SDF SMILES Flexibase

52424118

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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)	1.52	6.22	-85.34	3	3	2	24	227.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	4.65	-32.65	2	3	1	23	226.388	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 230737
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 = 230737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230737&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": "230737"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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