ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70307759

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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)	1.88	7.38	-50.59	0	5	-1	75	277.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	8.49	-35.93	1	5	0	76	278.352	4	↓ MOL2 SDF SMILES Flexibase

70307760

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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)	1.88	7.35	-49.65	0	5	-1	75	277.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	8.45	-35.32	1	5	0	76	278.352	4	↓ MOL2 SDF SMILES Flexibase

70307761

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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)	2.40	8.08	-48.31	0	5	-1	75	291.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.11	-18.78	1	5	0	72	292.379	5	↓ MOL2 SDF SMILES Flexibase

70307762

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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)	2.40	8.08	-48.26	0	5	-1	75	291.371	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.1	-18.99	1	5	0	72	292.379	5	↓ MOL2 SDF SMILES Flexibase

70307763

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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)	2.21	7.63	-45.94	0	5	-1	75	291.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.89	-34.93	1	5	0	76	292.379	4	↓ MOL2 SDF SMILES Flexibase

70307764

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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)	2.21	7.64	-45.32	0	5	-1	75	291.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.81	-34.1	1	5	0	76	292.379	4	↓ MOL2 SDF SMILES Flexibase

70307765

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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)	2.21	7.68	-45.04	0	5	-1	75	291.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.82	-34.36	1	5	0	76	292.379	4	↓ MOL2 SDF SMILES Flexibase

70307766

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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)	2.21	7.63	-45.85	0	5	-1	75	291.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.8	-34.83	1	5	0	76	292.379	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 534142
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 = 534142 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=534142&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": "534142"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results