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)	-0.30	0.34	-16.99	3	8	0	113	299.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	-0.84	-48.04	2	8	-1	115	298.348	5	↓ MOL2 SDF SMILES Flexibase

50661813

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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)	-0.30	-0.66	-13.5	3	8	0	113	299.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	-0.85	-47.98	2	8	-1	115	298.348	5	↓ MOL2 SDF SMILES Flexibase

50661815

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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)	0.20	1.11	-16.75	3	8	0	113	313.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.20	-0.08	-47.78	2	8	-1	115	312.375	6	↓ MOL2 SDF SMILES Flexibase

50661818

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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)	0.20	0.12	-13.32	3	8	0	113	313.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.20	-0.1	-47.67	2	8	-1	115	312.375	6	↓ MOL2 SDF SMILES Flexibase

50661864

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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)	-1.47	-1.6	-17.36	4	8	0	127	271.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.47	-2.8	-47.42	3	8	-1	129	270.294	3	↓ MOL2 SDF SMILES Flexibase

50661865

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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)	-1.47	-2.58	-13.57	4	8	0	127	271.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.47	-2.81	-47.32	3	8	-1	129	270.294	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15431
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 = 15431 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15431&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": "15431"        

    });
</script>

ZINC 12

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Parameters Provided:

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