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)	4.29	10.42	-47.09	0	9	-1	134	444.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	12.2	-13.86	1	9	0	131	445.431	5	↓ MOL2 SDF SMILES Flexibase

20238469

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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)	4.29	10.65	-46.08	0	9	-1	134	444.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	12.43	-13.09	1	9	0	131	445.431	5	↓ MOL2 SDF SMILES Flexibase

20238472

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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)	4.27	10.19	-54.43	0	10	-1	143	474.449	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	11.97	-17.21	1	10	0	140	475.457	7	↓ MOL2 SDF SMILES Flexibase

20238475

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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)	4.27	10.61	-58.28	0	10	-1	143	474.449	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	12.39	-19.15	1	10	0	140	475.457	7	↓ MOL2 SDF SMILES Flexibase

20238478

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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)	3.90	9.26	-54.77	0	10	-1	143	460.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.03	-17.43	1	10	0	140	461.43	6	↓ MOL2 SDF SMILES Flexibase

20238481

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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)	3.90	9.68	-58.63	0	10	-1	143	460.422	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.46	-19.36	1	10	0	140	461.43	6	↓ MOL2 SDF SMILES Flexibase

20238589

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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)	3.91	10.01	-57.04	0	10	-1	143	460.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	11.78	-18.18	1	10	0	140	461.43	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22519
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 = 22519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22519&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": "22519"        

    });
</script>

ZINC 12

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