ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52919374

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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)	1.04	7.93	-28.99	2	4	0	66	281.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	6.76	-43.94	1	4	-1	61	280.369	5	↓ MOL2 SDF SMILES Flexibase

52919375

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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)	1.04	7.52	-31.54	2	4	0	66	281.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	6.51	-41.99	1	4	-1	61	280.369	5	↓ MOL2 SDF SMILES Flexibase

52919377

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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)	1.04	7.52	-31.52	2	4	0	66	281.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	6.28	-43.58	1	4	-1	61	280.369	5	↓ MOL2 SDF SMILES Flexibase

52919379

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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)	1.04	7.91	-29.39	2	4	0	66	281.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	6.9	-43.66	1	4	-1	61	280.369	5	↓ MOL2 SDF SMILES Flexibase

52920809

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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)	1.01	7.93	-27.95	2	4	0	66	281.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.76	-43.93	1	4	-1	61	280.369	5	↓ MOL2 SDF SMILES Flexibase

52920810

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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)	1.01	7.52	-34.36	2	4	0	66	281.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.51	-45.61	1	4	-1	61	280.369	5	↓ MOL2 SDF SMILES Flexibase

52920811

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)	1.01	7.52	-34.34	2	4	0	66	281.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.28	-47.43	1	4	-1	61	280.369	5	↓ MOL2 SDF SMILES Flexibase

52920812

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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)	1.01	7.91	-28.38	2	4	0	66	281.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	6.9	-43.55	1	4	-1	61	280.369	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 35537
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 = 35537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35537&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": "35537"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results