ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

71505825

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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)	1.81	4.86	-41.06	2	2	1	26	192.282	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	3.53	-2.33	1	2	0	21	191.274	1	↓ MOL2 SDF SMILES Flexibase

71505826

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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)	1.81	4.86	-41.01	2	2	1	26	192.282	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	3.73	-2.48	1	2	0	21	191.274	1	↓ MOL2 SDF SMILES Flexibase

71560334

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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)	2.94	5.28	-44.42	2	2	1	26	247.145	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.08	-3.54	1	2	0	21	246.137	1	↓ MOL2 SDF SMILES Flexibase

71560335

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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)	2.94	5.43	-45.95	2	2	1	26	247.145	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.04	-3.05	1	2	0	21	246.137	1	↓ MOL2 SDF SMILES Flexibase

71577314

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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	4.93	-42.41	2	2	1	26	257.151	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.73	-3.19	1	2	0	21	256.143	1	↓ MOL2 SDF SMILES Flexibase

71577315

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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	5.09	-44.06	2	2	1	26	257.151	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.7	-2.53	1	2	0	21	256.143	1	↓ MOL2 SDF SMILES Flexibase

71585935

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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)	3.10	5.83	-44.86	2	2	1	26	261.172	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	4.49	-2.89	1	2	0	21	260.164	1	↓ MOL2 SDF SMILES Flexibase

71585936

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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)	3.10	5.83	-44.84	2	2	1	26	261.172	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	4.7	-2.98	1	2	0	21	260.164	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25508
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 = 25508 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25508&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": "25508"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results