ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62319585

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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)	0.68	4.98	-31.54	2	5	1	58	274.392	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.51	-14.75	1	5	0	57	273.384	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	6.14	-84.07	3	5	2	63	275.4	6	↓ MOL2 SDF SMILES Flexibase

62319589

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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)	0.68	4.94	-33.03	2	5	1	58	274.392	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.48	-11.64	1	5	0	57	273.384	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	6.08	-88.03	3	5	2	63	275.4	6	↓ MOL2 SDF SMILES Flexibase

62319830

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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)	-1.84	6.39	-50.54	3	6	1	79	293.391	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.84	5.92	-42.32	2	6	0	78	292.383	7	↓ MOL2 SDF SMILES Flexibase

62319832

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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)	-1.84	6.45	-58.22	3	6	1	79	293.391	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.84	5.99	-41.49	2	6	0	78	292.383	7	↓ MOL2 SDF SMILES Flexibase

62319891

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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)	-0.38	3	-82.16	5	6	2	82	293.415	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	1.33	-14.06	3	6	0	76	291.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	1.8	-29.77	4	6	1	77	292.407	7	↓ MOL2 SDF SMILES Flexibase

62319894

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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)	-0.38	2.83	-83.88	5	6	2	82	293.415	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	1.25	-14.4	3	6	0	76	291.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	1.72	-31.61	4	6	1	77	292.407	7	↓ MOL2 SDF SMILES Flexibase

70337187

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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)	0.26	3.35	-73.29	4	5	2	59	280.416	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	2.88	-37.77	3	5	1	58	279.408	7	↓ MOL2 SDF SMILES Flexibase

70337189

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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)	0.26	3.38	-73.92	4	5	2	59	280.416	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	2.91	-37.49	3	5	1	58	279.408	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 97602
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 = 97602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=97602&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": "97602"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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