ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

51480803

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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)	0.54	4.59	-46.04	2	5	1	59	264.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.54	3.14	-11.8	1	5	0	54	263.37	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	4.85	-97.72	3	5	2	60	265.386	5	↓ MOL2 SDF SMILES Flexibase

51480806

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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)	0.92	5.6	-42.92	2	5	1	59	278.405	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	4.22	-11.97	1	5	0	54	277.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	5.75	-92.23	3	5	2	60	279.413	6	↓ MOL2 SDF SMILES Flexibase

51480808

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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)	1.42	6.35	-43.61	2	5	1	59	292.432	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.99	-11.89	1	5	0	54	291.424	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	6.5	-93.98	3	5	2	60	293.44	7	↓ MOL2 SDF SMILES Flexibase

51480810

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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)	1.22	5.98	-43.13	2	5	1	59	292.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	4.78	-11.36	1	5	0	54	291.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	6.23	-96.47	3	5	2	60	293.44	6	↓ MOL2 SDF SMILES Flexibase

51480815

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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)	1.66	6.9	-46.22	2	5	1	59	306.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	5.52	-11.27	1	5	0	54	305.451	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.16	-100.58	3	5	2	60	307.467	7	↓ MOL2 SDF SMILES Flexibase

52831065

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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)	0.47	2.92	-10.75	1	4	0	51	206.274	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	3.09	-34.4	2	4	1	52	207.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	3.09	-30.54	2	4	1	52	207.282	3	↓ MOL2 SDF SMILES Flexibase

40444491

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Popular Name: methyl methyl

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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)	0.57	3.49	-11.33	1	6	0	77	264.31	5	↓ MOL2 SDF SMILES Flexibase

49534765

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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)	1.21	3.38	-16.4	3	5	0	77	293.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	3.5	-37.16	4	5	1	78	294.429	4	↓ MOL2 SDF SMILES Flexibase

49534935

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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)	0.31	3.44	-53.78	1	6	-1	91	249.275	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	3.61	-42	2	6	0	92	250.283	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18435
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 = 18435 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18435&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": "18435"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results