ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62996891

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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)	2.91	6.09	-8.64	1	4	0	37	291.42	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	6.5	-27.72	2	4	1	38	292.428	4	↓ MOL2 SDF SMILES Flexibase

62996892

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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)	2.91	6.09	-8.36	1	4	0	37	291.42	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	6.51	-27.68	2	4	1	38	292.428	4	↓ MOL2 SDF SMILES Flexibase

62996893

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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)	2.85	5.95	-8.5	1	4	0	37	291.42	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6.35	-26.69	2	4	1	38	292.428	3	↓ MOL2 SDF SMILES Flexibase

62996894

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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)	2.40	5.72	-8.52	1	4	0	37	277.393	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.7	-28.73	2	4	1	38	278.401	3	↓ MOL2 SDF SMILES Flexibase

62996895

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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)	2.40	5.73	-8.53	1	4	0	37	277.393	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.69	-29.04	2	4	1	38	278.401	3	↓ MOL2 SDF SMILES Flexibase

62996896

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)	2.37	5.27	-8.88	1	4	0	37	277.393	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	5.73	-28.29	2	4	1	38	278.401	3	↓ MOL2 SDF SMILES Flexibase

62996897

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)	2.37	5.25	-8.58	1	4	0	37	277.393	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	5.72	-27.9	2	4	1	38	278.401	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 330094
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 = 330094 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=330094&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": "330094"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results