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

37815074

Analogs

35660276
36555950
36555951
36555946
36558228

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)	2.29	6.03	-50.55	3	4	1	61	277.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.6	-7.88	2	4	0	59	276.38	4	↓ MOL2 SDF SMILES Flexibase

37815117

Analogs

15063005
15063007

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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)	1.08	6.18	-52.45	3	4	1	61	277.388	4	↓ MOL2 SDF SMILES Flexibase

37828991

Analogs

35123290
35123292
35123294
35123296

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)	2.08	8.43	-59.88	0	5	-1	74	290.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.13	-11.87	1	5	0	71	291.347	5	↓ MOL2 SDF SMILES Flexibase

37828992

Analogs

35123290
35123292
35123294
35123296

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)	2.08	9.48	-60.63	0	5	-1	74	290.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.25	-12.64	1	5	0	71	291.347	5	↓ MOL2 SDF SMILES Flexibase

37828993

Analogs

35123290
35123292
35123294
35123296

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)	2.08	8.64	-62.81	0	5	-1	74	290.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.37	-11.7	1	5	0	71	291.347	5	↓ MOL2 SDF SMILES Flexibase

37828994

Analogs

35123290
35123292
35123294
35123296

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)	2.08	9.21	-60.5	0	5	-1	74	290.339	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	7.17	-12.65	1	5	0	71	291.347	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 576970
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 = 576970 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=576970&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": "576970"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results