ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53523510

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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)	1.06	4.82	-44.51	2	5	1	61	274.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.41	-8.69	1	5	0	56	273.336	5	↓ MOL2 SDF SMILES Flexibase

53523515

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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)	1.06	4.83	-46.59	2	5	1	61	274.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.51	-9.08	1	5	0	56	273.336	5	↓ MOL2 SDF SMILES Flexibase

53523644

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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)	1.74	5.55	-43.33	2	5	1	61	288.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.3	-7.97	1	5	0	56	287.363	5	↓ MOL2 SDF SMILES Flexibase

53523647

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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)	1.74	5.26	-45.06	2	5	1	61	288.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.08	-8.5	1	5	0	56	287.363	5	↓ MOL2 SDF SMILES Flexibase

53523653

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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)	1.74	5.29	-42.83	2	5	1	61	288.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.05	-8.26	1	5	0	56	287.363	5	↓ MOL2 SDF SMILES Flexibase

53523657

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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)	1.74	5.52	-45.68	2	5	1	61	288.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.64	-8.46	1	5	0	56	287.363	5	↓ MOL2 SDF SMILES Flexibase

53537424

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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)	1.28	5.46	-46.44	2	5	1	61	288.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	4.04	-11.25	1	5	0	56	287.363	5	↓ MOL2 SDF SMILES Flexibase

53537427

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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)	1.28	5.47	-44.46	2	5	1	61	288.371	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	4.14	-8.91	1	5	0	56	287.363	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 72850
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 = 72850 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=72850&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": "72850"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results