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)	4.08	8.62	-5.3	0	4	0	36	417.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	10.95	-42.45	1	4	1	38	418.361	5	↓ MOL2 SDF SMILES Flexibase

22996579

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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)	2.73	7.58	-11.63	0	4	0	36	349.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.91	-45.73	1	4	1	38	350.364	4	↓ MOL2 SDF SMILES Flexibase

25463739

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12911728

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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)	1.70	6.72	-13.05	0	5	0	46	343.402	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	9.01	-51.22	1	5	1	47	344.41	4	↓ MOL2 SDF SMILES Flexibase

69736840

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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)	2.22	8.39	-9.59	0	4	0	36	327.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	10.08	-39.29	1	4	1	38	328.411	3	↓ MOL2 SDF SMILES Flexibase

69736841

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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)	2.22	8.49	-9.49	0	4	0	36	327.403	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	10.15	-39.54	1	4	1	38	328.411	3	↓ MOL2 SDF SMILES Flexibase

37108954

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7946587
32727663
7848607
24635622
36804739

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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)	2.91	8.19	-8.63	0	4	0	36	329.831	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.08	-43.12	1	4	1	38	330.839	3	↓ MOL2 SDF SMILES Flexibase

37108972

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19790185

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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)	3.17	7.73	-8.68	0	4	0	36	350.249	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	9.94	-46.77	1	4	1	38	351.257	3	↓ MOL2 SDF SMILES Flexibase

37108975

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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)	4.02	9.15	-8.35	0	4	0	36	357.885	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	11.36	-43.81	1	4	1	38	358.893	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 50504
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 = 50504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=50504&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": "50504"        

    });
</script>

ZINC 12

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