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

12537447

Analogs

5998450
5999351

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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)	3.01	7.24	-11.7	1	7	0	80	396.9	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.04	-48.04	0	7	-1	79	395.892	5	↓ MOL2 SDF SMILES Flexibase

12538045

Analogs

2726181
2726184

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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)	3.16	7.77	-16.15	1	6	0	71	411.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	7.62	-41.12	0	6	-1	69	410.317	4	↓ MOL2 SDF SMILES Flexibase

13683695

Analogs

39752720

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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)	2.54	7.09	-10.77	1	6	0	71	332.429	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.89	-46.66	0	6	-1	69	331.421	5	↓ MOL2 SDF SMILES Flexibase

15940487

Analogs

15940489
21453615
21453617

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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	7.04	-10.32	1	6	0	71	332.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	6.69	-46.8	0	6	-1	69	331.421	4	↓ MOL2 SDF SMILES Flexibase

15940489

Analogs

21453615
21453617
15940487

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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	6.97	-10.35	1	6	0	71	332.429	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	6.62	-47.05	0	6	-1	69	331.421	4	↓ MOL2 SDF SMILES Flexibase

49565612

Analogs

6141589

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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)	2.04	5.6	-10.85	1	7	0	80	348.428	5	↓ MOL2 SDF SMILES Flexibase

49565614

Analogs

6141589

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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)	2.04	5.66	-10.7	1	7	0	80	348.428	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 104460
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 = 104460 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=104460&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": "104460"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results