ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

57279850

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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)	0.86	6.44	-48.45	1	8	-1	105	344.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	4.73	-14.88	2	8	0	102	345.403	6	↓ MOL2 SDF SMILES Flexibase

57279851

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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)	0.86	6.42	-62.28	1	8	-1	105	344.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	5.36	-18.47	2	8	0	102	345.403	6	↓ MOL2 SDF SMILES Flexibase

57279854

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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)	0.86	6.59	-69.33	1	8	-1	105	344.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	5.36	-19.05	2	8	0	102	345.403	6	↓ MOL2 SDF SMILES Flexibase

57279855

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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)	0.86	6.88	-48.06	1	8	-1	105	344.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	4.73	-14.51	2	8	0	102	345.403	6	↓ MOL2 SDF SMILES Flexibase

57279858

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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)	0.48	5.57	-46.7	1	8	-1	105	330.368	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	3.86	-14.75	2	8	0	102	331.376	5	↓ MOL2 SDF SMILES Flexibase

57279859

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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)	0.48	5.55	-64	1	8	-1	105	330.368	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	4.49	-19.35	2	8	0	102	331.376	5	↓ MOL2 SDF SMILES Flexibase

57279860

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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)	0.48	5.72	-68.37	1	8	-1	105	330.368	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	4.49	-18.71	2	8	0	102	331.376	5	↓ MOL2 SDF SMILES Flexibase

57279862

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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)	0.48	6.01	-50.23	1	8	-1	105	330.368	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.48	3.86	-15.18	2	8	0	102	331.376	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 170899
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 = 170899 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=170899&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": "170899"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results