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

58537963

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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)	6.86	7.65	-56.83	2	8	-1	112	576.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.86	8.1	-52.34	3	8	0	113	577.416	6	↓ MOL2 SDF SMILES Flexibase

58540777

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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	5.8	-44.23	5	9	0	139	524.434	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	5.34	-58.08	4	9	-1	138	523.426	5	↓ MOL2 SDF SMILES Flexibase

58540796

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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)	5.72	6.89	-49.39	3	8	0	113	509.419	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	6.44	-58.85	2	8	-1	112	508.411	5	↓ MOL2 SDF SMILES Flexibase

58541832

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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)	5.95	7.56	-48.95	3	8	0	113	523.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.95	7.12	-59.46	2	8	-1	112	522.438	5	↓ MOL2 SDF SMILES Flexibase

58563756

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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	5.31	-58.52	4	9	-1	138	523.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	6.72	-31.45	5	9	0	135	524.434	5	↓ MOL2 SDF SMILES Flexibase

58568869

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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)	6.86	7.65	-57.36	2	8	-1	112	576.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.40	8.9	-39.98	3	8	0	109	577.416	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 188504
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 = 188504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188504&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": "188504"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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