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

49516101

Analogs

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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)	3.00	8.57	-11.25	1	4	0	37	308.476	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	9.19	-43.55	0	4	-1	34	307.468	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	10.91	-39.84	1	4	0	35	308.476	7	↓ MOL2 SDF SMILES Flexibase

49516130

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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)	3.19	9.14	-10.81	1	4	0	37	310.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	11.01	-48.83	2	4	1	38	311.5	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.81	-42.84	1	4	0	35	310.492	8	↓ MOL2 SDF SMILES Flexibase

49516134

Analogs

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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)	3.24	9.24	-12.55	1	4	0	37	310.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	11.39	-48.72	2	4	1	38	311.5	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	10.87	-38.85	1	4	0	35	310.492	8	↓ MOL2 SDF SMILES Flexibase

49516176

Analogs

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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)	1.26	8.2	-18.11	1	5	0	61	307.448	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.96	-46.99	0	5	-1	58	306.44	7	↓ MOL2 SDF SMILES Flexibase

49516190

Analogs

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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)	3.08	8.98	-11.08	1	4	0	37	310.492	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	10.95	-51.57	2	4	1	38	311.5	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	11.14	-43.59	1	4	0	35	310.492	7	↓ MOL2 SDF SMILES Flexibase

49516197

Analogs

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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)	2.55	8.68	-11	1	4	0	37	296.465	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	10.35	-50.55	2	4	1	38	297.473	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	8.48	-44	0	4	-1	34	295.457	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 574756
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 = 574756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=574756&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": "574756"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results