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)	2.52	6.55	-52.96	2	5	1	60	252.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.19	-7.32	1	5	0	56	251.378	5	↓ MOL2 SDF SMILES Flexibase

54745602

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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)	1.38	4.24	-54.19	2	6	1	69	254.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	2.9	-9.52	1	6	0	65	253.35	6	↓ MOL2 SDF SMILES Flexibase

54745603

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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	2.41	-59.21	3	5	1	71	196.278	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	2.03	-9.69	2	5	0	70	195.27	2	↓ MOL2 SDF SMILES Flexibase

54745604

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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)	1.39	4.25	-53.29	2	5	1	60	210.305	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	2.81	-7.65	1	5	0	56	209.297	3	↓ MOL2 SDF SMILES Flexibase

54745605

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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)	1.77	5.1	-52.4	2	5	1	60	224.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.74	-7.5	1	5	0	56	223.324	4	↓ MOL2 SDF SMILES Flexibase

54745606

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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)	2.27	5.85	-53.32	2	5	1	60	238.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	4.51	-7.34	1	5	0	56	237.351	5	↓ MOL2 SDF SMILES Flexibase

54745607

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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)	2.07	5.63	-50.51	2	5	1	60	238.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.44	-7.37	1	5	0	56	237.351	4	↓ MOL2 SDF SMILES Flexibase

54745609

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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)	2.58	6.06	-47.29	2	5	1	60	252.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.83	-7.06	1	5	0	56	251.378	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 109899
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 = 109899 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=109899&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": "109899"        

    });
</script>

ZINC 12

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