ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69509303

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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)	0.97	2.89	-16.07	1	7	0	79	330.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	5.04	-51.44	2	7	1	80	331.396	4	↓ MOL2 SDF SMILES Flexibase

69895148

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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)	1.16	3.18	-11.42	1	6	0	70	317.389	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.09	-46.56	2	6	1	71	318.397	3	↓ MOL2 SDF SMILES Flexibase

69919232

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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	4.68	-49.28	2	6	1	71	318.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	2.41	-11.61	1	6	0	70	317.389	4	↓ MOL2 SDF SMILES Flexibase

69919236

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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	4.87	-48.24	2	6	1	71	318.397	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	2.58	-11.17	1	6	0	70	317.389	4	↓ MOL2 SDF SMILES Flexibase

69927821

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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)	2.04	5.93	-48.48	2	6	1	71	346.451	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.59	-11.2	1	6	0	70	345.443	4	↓ MOL2 SDF SMILES Flexibase

69927824

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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)	2.04	5.93	-49.17	2	6	1	71	346.451	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	3.66	-10.78	1	6	0	70	345.443	4	↓ MOL2 SDF SMILES Flexibase

69974958

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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)	2.23	7.65	-14.12	0	6	0	67	343.427	4	↓ MOL2 SDF SMILES Flexibase

70006747

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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)	0.70	1.86	-13.72	1	7	0	79	347.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	4.13	-52.04	2	7	1	80	348.423	6	↓ MOL2 SDF SMILES Flexibase

70006750

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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)	0.70	2.02	-13.05	1	7	0	79	347.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	4.3	-50.73	2	7	1	80	348.423	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 364088
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 = 364088 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=364088&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": "364088"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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