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

37598007

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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)	-0.42	8.12	-33.07	1	6	0	82	282.34	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.42	5.99	-41.61	0	6	-1	81	281.332	7	↓ MOL2 SDF SMILES Flexibase

37598008

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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)	-0.96	7.04	-33.47	1	6	0	82	268.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.96	5.01	-46.9	0	6	-1	81	267.305	6	↓ MOL2 SDF SMILES Flexibase

37598009

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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)	-0.96	6.8	-36.84	1	6	0	82	268.313	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.96	5.13	-46.4	0	6	-1	81	267.305	6	↓ MOL2 SDF SMILES Flexibase

37598010

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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)	-1.29	6.09	-37.84	1	6	0	82	254.286	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.29	4.26	-47.03	0	6	-1	81	253.278	6	↓ MOL2 SDF SMILES Flexibase

37598011

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)	-1.50	5.89	-37.38	1	6	0	82	254.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.49	4.06	-46.66	0	6	-1	81	253.278	5	↓ MOL2 SDF SMILES Flexibase

37598013

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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)	-1.79	5.33	-37.98	1	6	0	82	240.259	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.79	3.5	-46.92	0	6	-1	81	239.251	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 571219
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 = 571219 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=571219&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": "571219"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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