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)	2.16	6.97	-54.15	2	5	1	60	252.386	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.77	-7.63	1	5	0	56	251.378	7	↓ MOL2 SDF SMILES Flexibase

54746293

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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)	1.02	4.66	-55.22	2	6	1	69	254.358	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	3.33	-9.78	1	6	0	65	253.35	8	↓ MOL2 SDF SMILES Flexibase

54746294

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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)	0.66	2.81	-60.45	3	5	1	71	196.278	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	2.37	-8.76	2	5	0	70	195.27	4	↓ MOL2 SDF SMILES Flexibase

54746295

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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)	1.03	4.67	-54.33	2	5	1	60	210.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	3.24	-8	1	5	0	56	209.297	5	↓ MOL2 SDF SMILES Flexibase

54746296

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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)	1.41	5.53	-53.47	2	5	1	60	224.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	4.17	-7.87	1	5	0	56	223.324	6	↓ MOL2 SDF SMILES Flexibase

54746297

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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)	1.91	6.28	-54.43	2	5	1	60	238.359	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	4.94	-7.74	1	5	0	56	237.351	7	↓ MOL2 SDF SMILES Flexibase

54746298

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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)	1.71	6.06	-51.7	2	5	1	60	238.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	4.87	-7.76	1	5	0	56	237.351	6	↓ MOL2 SDF SMILES Flexibase

54746301

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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)	2.22	6.49	-48.54	2	5	1	60	252.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	5.26	-7.41	1	5	0	56	251.378	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151598
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 = 151598 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151598&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": "151598"        

    });
</script>

ZINC 12

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