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

35253178

Analogs

44516535

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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)	2.61	10.3	-50.63	2	3	1	34	256.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	10.81	-89.03	3	3	2	36	257.381	5	↓ MOL2 SDF SMILES Flexibase

70305989

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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)	3.50	11.33	-45.63	2	3	1	34	284.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	11.84	-84.81	3	3	2	36	285.435	5	↓ MOL2 SDF SMILES Flexibase

70305990

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)	3.50	11.15	-46.05	2	3	1	34	284.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	11.66	-84.98	3	3	2	36	285.435	5	↓ MOL2 SDF SMILES Flexibase

70305991

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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)	3.50	11.23	-45.78	2	3	1	34	284.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	11.75	-84.28	3	3	2	36	285.435	5	↓ MOL2 SDF SMILES Flexibase

70305992

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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)	3.50	11.27	-45.81	2	3	1	34	284.427	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	11.78	-84.96	3	3	2	36	285.435	5	↓ MOL2 SDF SMILES Flexibase

70306037

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)	2.94	10.72	-48.1	2	3	1	34	270.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	11.23	-87.12	3	3	2	36	271.408	5	↓ MOL2 SDF SMILES Flexibase

70306038

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)	2.94	10.69	-48.16	2	3	1	34	270.4	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	11.2	-87.2	3	3	2	36	271.408	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15373
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 = 15373 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15373&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": "15373"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results