ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

21540896

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)	2.19	3.99	-19.13	1	6	0	59	300.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.11	-32.96	2	6	1	61	301.37	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.71	-57.4	2	6	1	61	301.37	4	↓ MOL2 SDF SMILES Flexibase

21540899

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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)	2.90	5.46	-13.45	1	5	0	50	349.232	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	5.58	-28.97	2	5	1	51	350.24	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	7.17	-50.9	2	5	1	51	350.24	3	↓ MOL2 SDF SMILES Flexibase

21540900

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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)	2.77	5.34	-13.61	1	5	0	50	304.781	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.45	-29.16	2	5	1	51	305.789	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	7.05	-51.13	2	5	1	51	305.789	3	↓ MOL2 SDF SMILES Flexibase

21540902

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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)	2.82	5.22	-17.23	1	5	0	50	304.781	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	5.34	-32.6	2	5	1	51	305.789	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	6.94	-57.41	2	5	1	51	305.789	3	↓ MOL2 SDF SMILES Flexibase

21540904

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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)	2.79	4.01	-18.92	1	7	0	69	364.833	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	4.13	-32.46	2	7	1	70	365.841	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	5.72	-56.44	2	7	1	70	365.841	5	↓ MOL2 SDF SMILES Flexibase

21540906

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)	3.19	6.02	-18.7	1	5	0	50	318.808	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	6.13	-31.93	2	5	1	51	319.816	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	7.73	-57.71	2	5	1	51	319.816	3	↓ MOL2 SDF SMILES Flexibase

21540908

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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)	2.55	5.72	-16.42	1	5	0	50	316.43	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	5.84	-32.01	2	5	1	51	317.438	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.44	-54.57	2	5	1	51	317.438	4	↓ MOL2 SDF SMILES Flexibase

21540910

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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)	3.32	5.95	-17.17	1	5	0	50	363.259	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	6.07	-32.4	2	5	1	51	364.267	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	7.67	-57.41	2	5	1	51	364.267	3	↓ MOL2 SDF SMILES Flexibase

21540913

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)	2.47	6.94	-15.38	1	5	0	50	312.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.05	-30.54	2	5	1	51	313.425	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	8.66	-55.04	2	5	1	51	313.425	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93206
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 = 93206 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93206&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": "93206"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results