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

44828238

Analogs

48919995
48919996
37539931
37539932

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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)	1.89	8.4	-41.96	2	4	1	57	284.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	6.34	-34.1	1	4	0	64	283.375	5	↓ MOL2 SDF SMILES Flexibase

44828239

Analogs

48919995
48919996
37539931
37539932

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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)	1.89	8.5	-42.13	2	4	1	57	284.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	6.48	-34.59	1	4	0	64	283.375	5	↓ MOL2 SDF SMILES Flexibase

44828241

Analogs

48919995
48919996
37539931
37539932

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)	1.89	8.5	-42.11	2	4	1	57	284.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	6.48	-34.74	1	4	0	64	283.375	5	↓ MOL2 SDF SMILES Flexibase

44828242

Analogs

48919995
48919996
37539931
37539932

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)	1.89	8.5	-41.53	2	4	1	57	284.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	6.48	-34.08	1	4	0	64	283.375	5	↓ MOL2 SDF SMILES Flexibase

69562079

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)	3.20	9.03	-39.89	2	3	1	34	327.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.58	-6.2	1	3	0	32	326.362	6	↓ MOL2 SDF SMILES Flexibase

69562082

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)	3.20	9.02	-39.78	2	3	1	34	327.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.58	-6.24	1	3	0	32	326.362	6	↓ MOL2 SDF SMILES Flexibase

69562085

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)	3.20	9.01	-39.65	2	3	1	34	327.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.63	-6.53	1	3	0	32	326.362	6	↓ MOL2 SDF SMILES Flexibase

69562088

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)	3.20	9.01	-39.7	2	3	1	34	327.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.59	-6.62	1	3	0	32	326.362	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11352
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 = 11352 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11352&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": "11352"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results