ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61325231

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.33	5.18	-42.78	2	3	1	29	281.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	7.46	-112.96	3	3	2	30	282.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	4.14	-3.84	1	3	0	24	280.437	5	↓ MOL2 SDF SMILES Flexibase

61325234

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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)	1.33	5.19	-42.84	2	3	1	29	281.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	7.47	-113.08	3	3	2	30	282.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	4.01	-4.07	1	3	0	24	280.437	5	↓ MOL2 SDF SMILES Flexibase

61362244

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)	0.42	2.08	-44.16	3	4	1	49	297.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	1.01	-5.47	2	4	0	45	296.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	4.36	-113.58	4	4	2	51	298.452	5	↓ MOL2 SDF SMILES Flexibase

61362245

Analogs

Draw Identity 99% 90% 80% 70%

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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)	0.42	2.11	-43.82	3	4	1	49	297.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	0.91	-5.62	2	4	0	45	296.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	4.36	-113.07	4	4	2	51	298.452	5	↓ MOL2 SDF SMILES Flexibase

61362246

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	0.42	2.04	-43.77	3	4	1	49	297.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	0.89	-5.41	2	4	0	45	296.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	4.36	-113.08	4	4	2	51	298.452	5	↓ MOL2 SDF SMILES Flexibase

61362247

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.42	2.01	-44.18	3	4	1	49	297.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	0.77	-5.69	2	4	0	45	296.436	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	4.32	-113.69	4	4	2	51	298.452	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 210569
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 = 210569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210569&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": "210569"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results