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

62954150

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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)	2.05	7.39	-109.03	3	2	2	21	224.392	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	5.22	-37.37	2	2	1	20	223.384	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	3.72	-0.64	1	2	0	15	222.376	1	↓ MOL2 SDF SMILES Flexibase

62954151

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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)	2.05	7.39	-109.14	3	2	2	21	224.392	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	3.88	-0.58	1	2	0	15	222.376	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	5.07	-37.27	2	2	1	20	223.384	1	↓ MOL2 SDF SMILES Flexibase

62954404

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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)	2.73	7.85	-108.27	3	2	2	21	238.419	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.66	-36.01	2	2	1	20	237.411	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	4.4	-0.45	1	2	0	15	236.403	1	↓ MOL2 SDF SMILES Flexibase

62954405

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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)	2.73	8.14	-108.84	3	2	2	21	238.419	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	4.66	-0.42	1	2	0	15	236.403	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.95	-35.14	2	2	1	20	237.411	1	↓ MOL2 SDF SMILES Flexibase

62954406

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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)	2.73	8.14	-108.87	3	2	2	21	238.419	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.78	-36.02	2	2	1	20	237.411	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	4.51	-0.42	1	2	0	15	236.403	1	↓ MOL2 SDF SMILES Flexibase

62954407

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)	2.73	7.85	-108.31	3	2	2	21	238.419	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	4.25	-0.46	1	2	0	15	236.403	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.49	-36.93	2	2	1	20	237.411	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 318262
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 = 318262 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318262&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": "318262"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results