ZINC 12

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)	1.69	5.37	-41.65	2	4	1	55	249.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	4.18	-6.95	1	4	0	51	248.355	4	↓ MOL2 SDF SMILES Flexibase

70096666

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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)	1.69	5.39	-41.5	2	4	1	55	249.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	4.17	-6.33	1	4	0	51	248.355	4	↓ MOL2 SDF SMILES Flexibase

70096671

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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)	2.20	6.13	-42.27	2	4	1	55	263.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.94	-6.84	1	4	0	51	262.382	5	↓ MOL2 SDF SMILES Flexibase

70096672

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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)	2.20	6.15	-42.15	2	4	1	55	263.39	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.92	-6.22	1	4	0	51	262.382	5	↓ MOL2 SDF SMILES Flexibase

70096721

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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)	1.98	5.64	-42.34	2	4	1	55	249.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.46	-6.48	1	4	0	51	248.355	5	↓ MOL2 SDF SMILES Flexibase

70096722

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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)	1.98	5.65	-42.4	2	4	1	55	249.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.42	-5.82	1	4	0	51	248.355	5	↓ MOL2 SDF SMILES Flexibase

70098087

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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)	1.72	5.35	-40.86	2	4	1	55	249.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	4.1	-5.7	1	4	0	51	248.355	4	↓ MOL2 SDF SMILES Flexibase

70098088

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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)	1.66	5.83	-45.78	2	4	1	55	249.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.46	-5.86	1	4	0	51	248.355	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521443
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 = 521443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521443&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": "521443"        

    });
</script>

ZINC 12

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