ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

57991805

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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	8.04	-8.59	1	6	0	76	374.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	10.46	-50.71	2	6	1	78	375.452	4	↓ MOL2 SDF SMILES Flexibase

57991812

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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	8.04	-8.59	1	6	0	76	374.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	10.46	-49.49	2	6	1	78	375.452	4	↓ MOL2 SDF SMILES Flexibase

57992249

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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)	3.66	9.33	-7.39	1	6	0	56	446.595	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	11.67	-36.68	2	6	1	57	447.603	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	11.76	-47.18	2	6	1	57	447.603	6	↓ MOL2 SDF SMILES Flexibase

57992252

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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)	3.66	9.34	-7.38	1	6	0	56	446.595	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	11.73	-53.52	2	6	1	65	447.603	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	11.68	-36.92	2	6	1	57	447.603	6	↓ MOL2 SDF SMILES Flexibase

69921538

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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)	0.93	2.65	-7.5	1	7	0	65	358.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	5.08	-47.7	2	7	1	66	359.45	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	7.46	-96.4	3	7	2	68	360.458	4	↓ MOL2 SDF SMILES Flexibase

69921543

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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)	0.93	2.65	-7.53	1	7	0	65	358.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	5.08	-47.14	2	7	1	66	359.45	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	7.46	-100.11	3	7	2	68	360.458	4	↓ MOL2 SDF SMILES Flexibase

69970707

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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)	0.67	2.52	-13.81	2	7	0	82	330.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.94	-53.02	3	7	1	83	331.396	4	↓ MOL2 SDF SMILES Flexibase

69970710

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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)	0.67	2.52	-13.84	2	7	0	82	330.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.94	-48.02	3	7	1	83	331.396	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 178209
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 = 178209 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=178209&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": "178209"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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