ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69486549

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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)	3.08	6.96	-9.15	0	6	0	46	337.493	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	9.18	-46.3	1	6	1	47	338.501	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.63	-79.15	2	6	2	48	339.509	5	↓ MOL2 SDF SMILES Flexibase

69486552

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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)	3.08	6.96	-9.19	0	6	0	46	337.493	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	9.18	-46.33	1	6	1	47	338.501	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.63	-79.1	2	6	2	48	339.509	5	↓ MOL2 SDF SMILES Flexibase

69698081

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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)	2.26	7.46	-9.26	0	6	0	46	323.466	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	9.04	-47.07	1	6	1	47	324.474	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	9.5	-78.6	2	6	2	48	325.482	6	↓ MOL2 SDF SMILES Flexibase

69698082

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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)	2.26	6.51	-9.26	0	6	0	46	323.466	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	8.73	-46.51	1	6	1	47	324.474	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	9.18	-80.07	2	6	2	48	325.482	6	↓ MOL2 SDF SMILES Flexibase

69737521

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)	1.35	5.32	-9.76	0	6	0	46	295.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	7.45	-46.56	1	6	1	47	296.42	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.35	7.91	-77.57	2	6	2	48	297.428	4	↓ MOL2 SDF SMILES Flexibase

69740021

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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	5.92	-9.52	0	6	0	46	309.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	8.11	-46.32	1	6	1	47	310.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	8.56	-79.48	2	6	2	48	311.455	5	↓ MOL2 SDF SMILES Flexibase

69849555

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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)	1.89	6.48	-9.32	0	6	0	46	309.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	8.07	-46.89	1	6	1	47	310.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	8.52	-78.28	2	6	2	48	311.455	5	↓ MOL2 SDF SMILES Flexibase

69849556

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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)	1.89	5.54	-9.41	0	6	0	46	309.439	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7.77	-46.35	1	6	1	47	310.447	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	8.21	-79.63	2	6	2	48	311.455	5	↓ MOL2 SDF SMILES Flexibase

49432180

Analogs

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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)	0.90	5.48	-12.41	0	7	0	63	295.368	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	8.08	-87.69	2	7	2	65	297.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	7.62	-54.2	1	7	1	64	296.376	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 352482
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 = 352482 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=352482&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": "352482"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results