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

19450450

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)	2.36	7.87	-11.43	0	6	0	59	404.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	10.23	-48.81	1	6	1	60	405.522	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	10.67	-98.93	2	6	2	61	406.53	6	↓ MOL2 SDF SMILES Flexibase

69131628

Analogs

12527326
12601625
9963783

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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)	1.63	6.14	-11.05	0	5	0	49	332.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	8.49	-51.01	1	5	1	51	333.415	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	8.95	-99.75	2	5	2	52	334.423	2	↓ MOL2 SDF SMILES Flexibase

55057231

Analogs

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	2.66	7.43	-10.38	0	5	0	49	380.879	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	10.11	-101.65	2	5	2	52	382.895	3	↓ MOL2 SDF SMILES Flexibase

55057233

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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)	2.43	7.59	-10.99	0	5	0	49	360.461	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	10.26	-98.95	2	5	2	52	362.477	3	↓ MOL2 SDF SMILES Flexibase

55058927

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)	3.14	8.29	-10.6	0	5	0	49	394.906	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10.95	-101.97	2	5	2	52	396.922	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 50192
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 = 50192 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=50192&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": "50192"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results