ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54744950

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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)	2.01	7.85	-46.31	2	5	1	60	272.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	7.27	-7.55	1	5	0	56	271.368	5	↓ MOL2 SDF SMILES Flexibase

54744951

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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)	0.87	5.54	-46.95	2	6	1	69	274.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	4.82	-9.46	1	6	0	65	273.34	6	↓ MOL2 SDF SMILES Flexibase

54744952

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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)	0.51	3.67	-52.64	3	5	1	71	216.268	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	3.55	-8.88	2	5	0	70	215.26	2	↓ MOL2 SDF SMILES Flexibase

54744953

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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)	0.89	5.54	-46.69	2	5	1	60	230.295	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	4.77	-7.98	1	5	0	56	229.287	3	↓ MOL2 SDF SMILES Flexibase

54744954

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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)	1.26	6.4	-45.8	2	5	1	60	244.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	5.67	-7.73	1	5	0	56	243.314	4	↓ MOL2 SDF SMILES Flexibase

54744955

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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)	1.76	7.16	-46.45	2	5	1	60	258.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	6.44	-7.62	1	5	0	56	257.341	5	↓ MOL2 SDF SMILES Flexibase

54744956

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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)	1.56	6.92	-43.3	2	5	1	60	258.349	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	6.28	-7.46	1	5	0	56	257.341	4	↓ MOL2 SDF SMILES Flexibase

54744958

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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)	2.07	7.33	-40.74	2	5	1	60	272.376	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.69	-7.35	1	5	0	56	271.368	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151624
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 = 151624 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151624&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": "151624"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results