ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

50906552

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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)	3.90	9.47	-37.46	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	10.78	-125.82	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

50906554

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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)	3.90	9.6	-35.17	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	10.74	-125.93	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase

37083491

Analogs

23093523

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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)	3.28	8.41	-33.7	2	2	1	16	259.417	3	↓ MOL2 SDF SMILES Flexibase

37083492

Analogs

23093523

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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)	3.28	8.54	-34.25	2	2	1	16	259.417	3	↓ MOL2 SDF SMILES Flexibase

62959780

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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)	3.40	8.84	-37.49	2	2	1	16	273.444	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.15	-127.29	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

62959781

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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)	3.40	8.98	-35.21	2	2	1	16	273.444	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.11	-127.41	3	2	2	21	274.452	3	↓ MOL2 SDF SMILES Flexibase

62959856

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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)	3.74	9.3	-38.07	2	2	1	16	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	10.6	-128.87	3	2	2	21	288.479	4	↓ MOL2 SDF SMILES Flexibase

62959857

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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)	3.74	9.46	-35.82	2	2	1	16	287.471	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.74	10.6	-128.91	3	2	2	21	288.479	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16841
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 = 16841 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16841&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": "16841"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results