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

52045261

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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)	-2.65	6.78	-27.98	3	4	1	50	220.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	6.39	-6.43	2	4	0	51	219.288	2	↓ MOL2 SDF SMILES Flexibase

52045512

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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)	-2.29	7.52	-27.05	3	4	1	50	234.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	7.13	-6.12	2	4	0	51	233.315	2	↓ MOL2 SDF SMILES Flexibase

52045523

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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)	-2.15	7.62	-28.26	3	4	1	50	234.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.22	-6.28	2	4	0	51	233.315	3	↓ MOL2 SDF SMILES Flexibase

52045524

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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)	-2.15	7.68	-28.55	3	4	1	50	234.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.22	-6.38	2	4	0	51	233.315	3	↓ MOL2 SDF SMILES Flexibase

52045836

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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)	-1.79	8.3	-27.29	3	4	1	50	248.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.92	-5.72	2	4	0	51	247.342	3	↓ MOL2 SDF SMILES Flexibase

52045838

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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)	-1.79	8.3	-28.09	3	4	1	50	248.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	8.27	-5.24	2	4	0	51	247.342	3	↓ MOL2 SDF SMILES Flexibase

53386520

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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	8.48	-32.23	1	4	1	28	262.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.63	8.58	-21.15	2	4	0	29	263.385	5	↓ MOL2 SDF SMILES Flexibase

38020654

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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)	-1.05	6.88	-9.2	1	3	0	24	270.785	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21516
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 = 21516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21516&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": "21516"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results