ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69134796

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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)	1.73	1.67	-40.1	2	4	1	46	246.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	0.35	-7.71	1	4	0	41	245.326	2	↓ MOL2 SDF SMILES Flexibase

69134797

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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)	1.73	1.69	-43.8	2	4	1	46	246.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	0.51	-7.51	1	4	0	41	245.326	2	↓ MOL2 SDF SMILES Flexibase

69134798

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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)	1.73	1.94	-42.72	2	4	1	46	246.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	0.77	-7.11	1	4	0	41	245.326	2	↓ MOL2 SDF SMILES Flexibase

69842216

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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)	2.51	4.37	-35.61	1	5	1	43	304.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	2.22	-8.91	0	5	0	42	303.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	4.5	-36.43	1	5	1	43	304.414	6	↓ MOL2 SDF SMILES Flexibase

69842218

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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)	2.51	3.84	-35.59	1	5	1	43	304.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	3.87	-37.32	1	5	1	43	304.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	1.6	-8.51	0	5	0	42	303.406	6	↓ MOL2 SDF SMILES Flexibase

69878246

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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)	1.65	2.98	-36.77	1	5	1	43	276.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	0.64	-8.91	0	5	0	42	275.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	2.92	-38.21	1	5	1	43	276.36	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59607
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 = 59607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59607&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": "59607"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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