ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37204439

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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)	3.73	7.17	-10.6	1	2	0	37	274.414	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	6.88	-8.58	2	2	0	39	274.414	1	↓ MOL2 SDF SMILES Flexibase

37204483

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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)	2.82	5.88	-13.14	1	2	0	37	246.36	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	5.5	-9.21	2	2	0	39	246.36	1	↓ MOL2 SDF SMILES Flexibase

37205154

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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)	3.45	6.54	-9.13	1	2	0	37	278.377	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	6.71	-7.53	2	2	0	39	278.377	1	↓ MOL2 SDF SMILES Flexibase

37205197

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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)	2.54	5.28	-13.04	1	2	0	37	250.323	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	4.9	-8.27	2	2	0	39	250.323	1	↓ MOL2 SDF SMILES Flexibase

37205903

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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)	4.09	7.09	-8.71	1	2	0	37	339.283	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	7.26	-6.93	2	2	0	39	339.283	1	↓ MOL2 SDF SMILES Flexibase

37205947

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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)	3.18	5.82	-12.19	1	2	0	37	311.229	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	5.45	-7.65	2	2	0	39	311.229	1	↓ MOL2 SDF SMILES Flexibase

37206057

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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)	3.03	5.73	-10.97	1	2	0	37	266.778	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	5.75	-7.6	2	2	0	39	266.778	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 547130
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 = 547130 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=547130&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": "547130"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results