ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62810042

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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)	0.55	1.85	-48.84	2	4	1	63	176.199	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	0.15	-6.44	1	4	0	58	175.191	2	↓ MOL2 SDF SMILES Flexibase

62810055

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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)	0.44	2.98	-50.53	2	6	1	85	196.186	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	1.28	-12.32	1	6	0	80	195.178	3	↓ MOL2 SDF SMILES Flexibase

62810164

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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)	-0.01	-0.13	-44.16	3	5	1	68	208.241	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	-1.83	-8.22	2	5	0	63	207.233	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.01	0.35	-93.94	4	5	2	69	209.249	3	↓ MOL2 SDF SMILES Flexibase

62810165

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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)	0.36	0.72	-43.81	3	5	1	68	222.268	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	-0.99	-7.79	2	5	0	63	221.26	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	1.2	-93.54	4	5	2	69	223.276	4	↓ MOL2 SDF SMILES Flexibase

62810167

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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)	0.23	2.4	-44.07	2	5	1	59	222.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	0.69	-8.83	1	5	0	54	221.26	3	↓ MOL2 SDF SMILES Flexibase

62810171

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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)	0.99	4.77	-43.38	2	5	1	59	250.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.01	-8.4	1	5	0	54	249.314	5	↓ MOL2 SDF SMILES Flexibase

62810173

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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)	-0.38	-1.61	-44.17	4	5	1	82	194.214	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	-3.31	-7.89	3	5	0	77	193.206	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 277552
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 = 277552 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=277552&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": "277552"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results