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)	0.52	3.17	-40.32	2	5	1	57	211.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	1.95	-11.19	1	5	0	52	210.281	4	↓ MOL2 SDF SMILES Flexibase

54861105

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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)	0.52	2.64	-43.01	2	5	1	57	211.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	1.5	-11.39	1	5	0	52	210.281	4	↓ MOL2 SDF SMILES Flexibase

54861108

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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)	0.52	2.7	-42.55	2	5	1	57	211.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	1.48	-10.06	1	5	0	52	210.281	4	↓ MOL2 SDF SMILES Flexibase

54861110

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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)	0.52	3.17	-39.12	2	5	1	57	211.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	2.03	-11.13	1	5	0	52	210.281	4	↓ MOL2 SDF SMILES Flexibase

54861199

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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)	0.49	0.8	-39.23	3	5	1	68	211.289	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	-0.43	-12.49	2	5	0	63	210.281	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 157195
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 = 157195 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=157195&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": "157195"        

    });
</script>

ZINC 12

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SQL Query Was

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