ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22739907

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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)	5.99	14.19	-17.16	2	6	0	80	482.609	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.17	14.1	-45.84	1	6	-1	82	481.601	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.99	15.18	-57.19	1	6	-1	83	481.601	4	↓ MOL2 SDF SMILES Flexibase

22739911

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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)	5.99	14.55	-20.24	2	6	0	80	482.609	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.17	14.3	-47.98	1	6	-1	82	481.601	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.99	15.14	-57.51	1	6	-1	83	481.601	4	↓ MOL2 SDF SMILES Flexibase

22740802

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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)	5.33	17.23	-24.39	1	8	0	106	483.553	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.51	16.9	-50.75	0	8	-1	107	482.545	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	10.11	-17.24	1	7	0	77	446.503	7	↓ MOL2 SDF SMILES Flexibase

22740805

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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)	5.33	17.23	-24.53	1	8	0	106	483.553	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.67	16.69	-49.07	0	8	-1	107	482.545	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.51	16.91	-51.08	0	8	-1	107	482.545	5	↓ MOL2 SDF SMILES Flexibase

22747048

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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)	5.97	14	-22.72	2	6	0	80	489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.14	13.72	-49.47	1	6	-1	82	487.992	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.97	14.75	-58.76	1	6	-1	83	487.992	4	↓ MOL2 SDF SMILES Flexibase

22747052

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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)	5.97	13.71	-18.99	2	6	0	80	489	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.14	13.7	-47.33	1	6	-1	82	487.992	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.97	14.63	-59.18	1	6	-1	83	487.992	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 118546
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 = 118546 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=118546&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": "118546"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results