ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37231958

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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)	2.83	5.73	-46.79	2	3	1	42	256.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	4.37	-8.88	1	3	0	38	255.346	4	↓ MOL2 SDF SMILES Flexibase

37235167

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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)	3.39	6.26	-42.97	2	3	1	42	270.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	5.04	-8.06	1	3	0	38	269.373	4	↓ MOL2 SDF SMILES Flexibase

37235170

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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)	3.39	6.25	-43.71	2	3	1	42	270.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	5.06	-8.27	1	3	0	38	269.373	4	↓ MOL2 SDF SMILES Flexibase

37284593

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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)	4.19	6.88	-46.81	2	3	1	42	304.826	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	5.66	-8.06	1	3	0	38	303.818	4	↓ MOL2 SDF SMILES Flexibase

37284594

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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)	4.19	6.87	-47.78	2	3	1	42	304.826	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	5.69	-8.45	1	3	0	38	303.818	4	↓ MOL2 SDF SMILES Flexibase

37302490

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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)	4.14	7.38	-42.55	2	3	1	42	298.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	6.3	-7.56	1	3	0	38	297.427	5	↓ MOL2 SDF SMILES Flexibase

37302492

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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)	4.14	7.57	-37.82	2	3	1	42	298.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	6.19	-7.99	1	3	0	38	297.427	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 550488
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 = 550488 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=550488&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": "550488"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results