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

66447427

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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)	3.11	7.96	-7.79	0	4	0	24	348.95	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	10.3	-33.79	1	4	1	26	349.958	6	↓ MOL2 SDF SMILES Flexibase

66447433

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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)	3.38	8.51	-8.82	0	4	0	24	360.961	7	↓ MOL2 SDF SMILES Flexibase

48961331

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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)	3.56	5.8	-6.05	0	4	0	30	394.385	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	6.29	-33.03	1	4	1	32	395.393	6	↓ MOL2 SDF SMILES Flexibase

48961373

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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)	3.36	5.68	-6.9	0	4	0	30	394.385	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	6.17	-33.17	1	4	1	32	395.393	6	↓ MOL2 SDF SMILES Flexibase

49320285

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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)	3.21	7.45	-7.96	0	3	0	21	331.557	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.87	-34.53	1	3	1	22	332.565	5	↓ MOL2 SDF SMILES Flexibase

49320287

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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)	3.21	7.26	-7.8	0	3	0	21	331.557	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	9.7	-32.59	1	3	1	22	332.565	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 124440
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 = 124440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124440&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": "124440"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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