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

41708167

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)	1.56	8.25	-55.3	1	3	1	26	233.335	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	6.2	-11.15	0	3	0	25	232.327	1	↓ MOL2 SDF SMILES Flexibase

41708170

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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)	1.56	8.14	-53.3	1	3	1	26	233.335	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	5.59	-10.7	0	3	0	25	232.327	1	↓ MOL2 SDF SMILES Flexibase

41708173

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)	1.34	7.92	-51.95	1	3	1	26	219.308	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.3	-10.95	0	3	0	25	218.3	1	↓ MOL2 SDF SMILES Flexibase

41708176

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)	1.34	7.87	-52.51	1	3	1	26	219.308	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.32	-10.51	0	3	0	25	218.3	1	↓ MOL2 SDF SMILES Flexibase

41708179

Analogs

12090929
12090924

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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)	2.45	9.17	-55.82	1	3	1	26	261.389	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	7.13	-10.49	0	3	0	25	260.381	1	↓ MOL2 SDF SMILES Flexibase

41708182

Analogs

12090929
12090924

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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)	2.45	8.72	-53.64	1	3	1	26	261.389	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	6.08	-10.67	0	3	0	25	260.381	1	↓ MOL2 SDF SMILES Flexibase

41708185

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)	2.23	8.79	-53	1	3	1	26	247.362	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.25	-9.45	0	3	0	25	246.354	1	↓ MOL2 SDF SMILES Flexibase

41708188

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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)	2.23	8.79	-52.31	1	3	1	26	247.362	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.15	-9.88	0	3	0	25	246.354	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 571651
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 = 571651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=571651&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": "571651"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results