ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62965449

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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)	2.84	7.13	-41.27	1	3	1	21	290.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	6.99	-37.93	1	3	1	21	290.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.77	-7.01	0	3	0	19	289.81	3	↓ MOL2 SDF SMILES Flexibase

62965450

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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)	2.84	7.08	-41.18	1	3	1	21	290.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.14	-38.61	1	3	1	21	290.818	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	4.69	-6.91	0	3	0	19	289.81	3	↓ MOL2 SDF SMILES Flexibase

62969291

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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	5.57	-41.63	3	4	1	47	271.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.24	-6.65	2	4	0	45	270.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.59	-42.99	3	4	1	47	271.388	3	↓ MOL2 SDF SMILES Flexibase

62969292

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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	5.57	-42.55	3	4	1	47	271.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.23	-6.99	2	4	0	45	270.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.93	-77.09	4	4	2	48	272.396	3	↓ MOL2 SDF SMILES Flexibase

62969325

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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)	2.02	6.98	-42.01	2	4	1	33	285.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.09	-75.86	3	4	2	34	286.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	6.73	-43.46	2	4	1	33	285.415	4	↓ MOL2 SDF SMILES Flexibase

62969326

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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)	2.02	6.86	-42.48	2	4	1	33	285.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	6.69	-43.19	2	4	1	33	285.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.03	-75.46	3	4	2	34	286.423	4	↓ MOL2 SDF SMILES Flexibase

62969597

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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)	1.41	5.37	-43.61	4	5	1	59	286.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	2.92	-7.76	3	5	0	57	285.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	5.32	-44.27	4	5	1	59	286.403	4	↓ MOL2 SDF SMILES Flexibase

62969598

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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)	1.41	5.51	-43.7	4	5	1	59	286.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	3.23	-7.4	3	5	0	57	285.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	6.06	-76.69	5	5	2	60	287.411	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 322008
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 = 322008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=322008&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": "322008"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results