ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41584814

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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)	3.53	11.15	-64.64	2	8	1	95	487.532	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	11.91	-59.17	1	8	0	98	486.524	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	9.03	-24.78	1	8	0	94	486.524	5	↓ MOL2 SDF SMILES Flexibase

41584815

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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)	3.75	12.26	-66.94	2	8	1	95	501.559	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	12.84	-41.26	1	8	0	98	500.551	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	10.12	-26.3	1	8	0	94	500.551	5	↓ MOL2 SDF SMILES Flexibase

41584816

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)	3.75	10.66	-64.62	2	8	1	95	487.532	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	11.4	-60.74	1	8	0	98	486.524	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	8.53	-25.01	1	8	0	94	486.524	5	↓ MOL2 SDF SMILES Flexibase

41584817

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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)	3.97	11.77	-66.24	2	8	1	95	501.559	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	12.35	-39.77	1	8	0	98	500.551	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	9.63	-24.55	1	8	0	94	500.551	5	↓ MOL2 SDF SMILES Flexibase

41584818

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)	3.77	10.63	-64.79	2	8	1	95	487.532	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	11.4	-58.7	1	8	0	98	486.524	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	8.51	-23.56	1	8	0	94	486.524	5	↓ MOL2 SDF SMILES Flexibase

41584819

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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)	4.00	11.75	-64.97	2	8	1	95	501.559	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	12.33	-39.6	1	8	0	98	500.551	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	9.61	-23.69	1	8	0	94	500.551	5	↓ MOL2 SDF SMILES Flexibase

41584820

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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)	3.90	12.07	-64.41	2	8	1	95	501.559	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	12.83	-58.94	1	8	0	98	500.551	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.95	-24.56	1	8	0	94	500.551	6	↓ MOL2 SDF SMILES Flexibase

41584821

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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)	4.13	12.85	-63.39	2	8	1	95	515.586	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	13.62	-58.54	1	8	0	98	514.578	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	10.73	-24.18	1	8	0	94	514.578	6	↓ MOL2 SDF SMILES Flexibase

41584822

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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)	3.89	12.01	-68.17	2	9	1	112	515.542	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	9.89	-25.15	1	9	0	111	514.534	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 549931
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 = 549931 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549931&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": "549931"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results