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

40235521

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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)	2.54	10.99	-48.63	0	6	-1	74	305.383	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	11.13	-35.87	1	6	0	75	306.391	6	↓ MOL2 SDF SMILES Flexibase

36866473

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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)	2.48	10.72	-49.04	0	6	-1	74	305.383	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.48	10.88	-34.96	1	6	0	75	306.391	6	↓ MOL2 SDF SMILES Flexibase

36866474

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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)	2.62	11.15	-47.78	0	6	-1	74	305.383	7	↓ MOL2 SDF SMILES Flexibase

36866475

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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	9.5	-47.94	0	6	-1	74	277.329	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	9.65	-36.14	1	6	0	75	278.337	5	↓ MOL2 SDF SMILES Flexibase

36866476

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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)	2.12	10.4	-47.94	0	6	-1	74	291.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	10.55	-34.98	1	6	0	75	292.364	6	↓ MOL2 SDF SMILES Flexibase

36866531

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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)	2.52	11.68	-47.31	0	6	-1	74	305.383	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	11.83	-33.41	1	6	0	75	306.391	6	↓ MOL2 SDF SMILES Flexibase

36866580

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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)	2.12	10.39	-48.19	0	6	-1	74	291.356	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	10.53	-35.92	1	6	0	75	292.364	6	↓ MOL2 SDF SMILES Flexibase

36866581

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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)	2.50	11.27	-47.97	0	6	-1	74	305.383	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	11.43	-34.64	1	6	0	75	306.391	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11938
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 = 11938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11938&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": "11938"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results