ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62948610

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)	1.01	2.7	-29.83	2	3	1	20	212.361	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	1.75	-37.06	2	3	1	23	212.361	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	0.5	-1.02	1	3	0	19	211.353	1	↓ MOL2 SDF SMILES Flexibase

62948611

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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)	1.01	2.97	-29.84	2	3	1	20	212.361	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	2.07	-36.21	2	3	1	23	212.361	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	4.25	-82.98	3	3	2	24	213.369	1	↓ MOL2 SDF SMILES Flexibase

62948612

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)	1.01	2.97	-28.87	2	3	1	20	212.361	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	2.03	-36.24	2	3	1	23	212.361	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	4.22	-86.34	3	3	2	24	213.369	1	↓ MOL2 SDF SMILES Flexibase

62948613

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)	1.01	2.7	-28.84	2	3	1	20	212.361	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.01	1.71	-37.18	2	3	1	23	212.361	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	3.91	-86.47	3	3	2	24	213.369	1	↓ MOL2 SDF SMILES Flexibase

62948918

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)	0.37	4.25	-44.51	2	4	1	37	240.371	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	3.79	-47.74	2	4	1	40	240.371	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2.67	-7.69	1	4	0	36	239.363	1	↓ MOL2 SDF SMILES Flexibase

62948919

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)	0.37	4.52	-44.43	2	4	1	37	240.371	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	4.07	-47.39	2	4	1	40	240.371	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2.92	-7.77	1	4	0	36	239.363	1	↓ MOL2 SDF SMILES Flexibase

62948920

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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)	0.37	4.51	-43.41	2	4	1	37	240.371	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	4.08	-43.3	2	4	1	40	240.371	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2.89	-7.64	1	4	0	36	239.363	1	↓ MOL2 SDF SMILES Flexibase

62948921

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)	0.37	4.23	-43.43	2	4	1	37	240.371	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	3.79	-43.88	2	4	1	40	240.371	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2.61	-7.54	1	4	0	36	239.363	1	↓ MOL2 SDF SMILES Flexibase

37246876

Analogs

43501405
43501406

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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)	0.33	2.06	-28.32	2	3	1	20	198.334	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	1.35	-37.27	2	3	1	23	198.334	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	0.06	-1.59	1	3	0	19	197.326	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 316239
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 = 316239 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=316239&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": "316239"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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