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

36974390

Analogs

41292390
41292392
48079132
48079134
48079136

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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)	-0.61	8.62	-65.97	0	6	-1	78	286.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.61	9.1	-53.46	1	6	0	80	287.319	3	↓ MOL2 SDF SMILES Flexibase

36974392

Analogs

41292390
41292392
48079132
48079134
48079136

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)	-0.61	8.32	-65.53	0	6	-1	78	286.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.61	8.8	-55.94	1	6	0	80	287.319	3	↓ MOL2 SDF SMILES Flexibase

36974394

Analogs

41292390
41292392
48079132
48079134
48079136

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)	-0.61	8.42	-64.75	0	6	-1	78	286.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.61	8.89	-55.01	1	6	0	80	287.319	3	↓ MOL2 SDF SMILES Flexibase

36974396

Analogs

41292390
41292392
48079132
48079134
48079136

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)	-0.61	9.02	-64.57	0	6	-1	78	286.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.61	9.5	-54.45	1	6	0	80	287.319	3	↓ MOL2 SDF SMILES Flexibase

62913539

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)	0.84	8.65	-59.65	0	6	-1	78	286.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	9.12	-69.25	1	6	0	80	287.319	3	↓ MOL2 SDF SMILES Flexibase

62913540

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)	0.84	8.72	-62.89	0	6	-1	78	286.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	9.21	-72.67	1	6	0	80	287.319	3	↓ MOL2 SDF SMILES Flexibase

42144756

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)	0.75	9.01	-62.93	0	6	-1	78	286.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	9.49	-70.57	1	6	0	80	287.319	4	↓ MOL2 SDF SMILES Flexibase

42144757

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)	0.75	8.99	-62.82	0	6	-1	78	286.311	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	9.46	-71.64	1	6	0	80	287.319	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26883
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 = 26883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26883&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": "26883"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results