ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

58003206

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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)	2.48	8.84	-82.84	3	4	2	43	272.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	8.75	-41.35	2	4	1	42	271.388	5	↓ MOL2 SDF SMILES Flexibase

58003208

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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)	2.48	8.84	-85.99	3	4	2	43	272.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	8.74	-38.95	2	4	1	42	271.388	5	↓ MOL2 SDF SMILES Flexibase

58003231

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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)	3.12	9.33	-85.13	3	4	2	43	286.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.34	-77.15	3	4	2	43	286.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.22	-39.31	2	4	1	42	285.415	5	↓ MOL2 SDF SMILES Flexibase

58003234

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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)	3.12	9.33	-82.19	3	4	2	43	286.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.35	-75.56	3	4	2	43	286.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.23	-41.82	2	4	1	42	285.415	5	↓ MOL2 SDF SMILES Flexibase

58340828

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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)	2.00	8.11	-84.07	3	4	2	43	258.369	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.01	-42.37	2	4	1	42	257.361	5	↓ MOL2 SDF SMILES Flexibase

58340829

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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)	2.64	8.6	-83.45	3	4	2	43	272.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.49	-42.84	2	4	1	42	271.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.61	-76.67	3	4	2	43	272.396	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 179444
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 = 179444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=179444&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": "179444"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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