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

41650341

Analogs

12442657
12442655

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)	4.12	7.45	-11.43	0	7	0	70	514.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	10.23	-45.6	1	7	1	72	515.38	3	↓ MOL2 SDF SMILES Flexibase

41650347

Analogs

12442657
12442655

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)	4.12	7.34	-11.33	0	7	0	70	514.372	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	10.25	-45.25	1	7	1	72	515.38	3	↓ MOL2 SDF SMILES Flexibase

41650463

Analogs

12442657
12442655

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)	3.99	7.34	-11.44	0	7	0	70	469.921	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.13	-45.72	1	7	1	72	470.929	3	↓ MOL2 SDF SMILES Flexibase

41650468

Analogs

12442657
12442655

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)	3.99	7.23	-11.38	0	7	0	70	469.921	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.15	-45.3	1	7	1	72	470.929	3	↓ MOL2 SDF SMILES Flexibase

41661491

Analogs

20650133
13691786

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)	3.75	6.81	-11.4	0	7	0	70	500.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.59	-45.82	1	7	1	72	501.353	3	↓ MOL2 SDF SMILES Flexibase

41661496

Analogs

20650133
13691786

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)	3.75	6.7	-11.37	0	7	0	70	500.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.61	-45.49	1	7	1	72	501.353	3	↓ MOL2 SDF SMILES Flexibase

41661667

Analogs

13691785
13691786

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)	3.62	6.71	-11.51	0	7	0	70	455.894	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.48	-45.96	1	7	1	72	456.902	3	↓ MOL2 SDF SMILES Flexibase

41661673

Analogs

13691785
13691786

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)	3.62	6.6	-11.44	0	7	0	70	455.894	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.51	-45.61	1	7	1	72	456.902	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561720
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 = 561720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561720&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": "561720"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results