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

67473424

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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)	2.95	5.16	-9.89	1	5	0	58	337.423	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	7.26	-41.7	2	5	1	60	338.431	2	↓ MOL2 SDF SMILES Flexibase

67739895

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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)	1.23	2.14	-52.39	3	5	1	72	272.328	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	0.87	-9.59	2	5	0	67	271.32	1	↓ MOL2 SDF SMILES Flexibase

67934148

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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)	-0.19	5.02	-37.2	2	7	0	100	329.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	3.02	-48.19	1	7	-1	99	328.348	3	↓ MOL2 SDF SMILES Flexibase

67954441

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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)	1.10	1.47	-46.05	4	7	1	103	343.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	-0.53	-15.3	3	7	0	102	342.399	3	↓ MOL2 SDF SMILES Flexibase

67954444

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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)	1.10	1.59	-46.61	4	7	1	103	343.407	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	-0.31	-15.95	3	7	0	102	342.399	3	↓ MOL2 SDF SMILES Flexibase

67955118

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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)	2.01	4.75	-47.69	3	7	1	92	385.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	3.64	-14.13	2	7	0	88	384.48	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 530528
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 = 530528 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=530528&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": "530528"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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