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

49292383

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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)	-0.29	1.95	-62.04	2	5	1	71	261.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	0.7	-17.06	1	5	0	66	260.359	5	↓ MOL2 SDF SMILES Flexibase

49292385

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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)	-0.29	1.97	-63.06	2	5	1	71	261.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	0.74	-18.55	1	5	0	66	260.359	5	↓ MOL2 SDF SMILES Flexibase

49304298

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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)	-0.67	1.15	-62.62	2	5	1	71	247.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.67	-0.03	-17.56	1	5	0	66	246.332	4	↓ MOL2 SDF SMILES Flexibase

49304300

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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)	-0.67	1.14	-63.59	2	5	1	71	247.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.67	0.01	-19.18	1	5	0	66	246.332	4	↓ MOL2 SDF SMILES Flexibase

49306372

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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)	-2.09	3.34	-40.05	1	7	0	99	304.368	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.09	1.66	-64.58	0	7	-1	98	303.36	6	↓ MOL2 SDF SMILES Flexibase

49306375

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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)	-2.09	3.5	-41.46	1	7	0	99	304.368	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.09	1.68	-61.86	0	7	-1	98	303.36	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 548300
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 = 548300 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=548300&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": "548300"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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