ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53610274

Analogs

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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)	0.49	3.92	-8.9	0	6	0	53	351.369	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.49	6.13	-45.47	1	6	1	54	352.377	7	↓ MOL2 SDF SMILES Flexibase

62983186

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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)	-1.54	3.1	-89.57	3	6	2	62	256.35	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.54	-0.62	-5.17	1	6	0	56	254.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.54	1.77	-41.37	2	6	1	57	255.342	2	↓ MOL2 SDF SMILES Flexibase

62983187

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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)	-1.54	3.1	-89.75	3	6	2	62	256.35	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.54	-0.74	-4.99	1	6	0	56	254.334	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.54	1.78	-41.49	2	6	1	57	255.342	2	↓ MOL2 SDF SMILES Flexibase

62983190

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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)	-0.79	4.08	-87.91	3	6	2	62	284.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.79	0.62	-4.89	1	6	0	56	282.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	2.76	-39.1	2	6	1	57	283.396	4	↓ MOL2 SDF SMILES Flexibase

62983191

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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)	-0.79	4.13	-87.86	3	6	2	62	284.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.79	0.69	-4.92	1	6	0	56	282.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	2.81	-39.04	2	6	1	57	283.396	4	↓ MOL2 SDF SMILES Flexibase

49237852

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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)	-1.07	-0.78	-12.28	2	7	0	87	282.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.07	1.44	-38.31	3	7	1	88	283.352	3	↓ MOL2 SDF SMILES Flexibase

49237854

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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)	-1.07	-0.53	-11.81	2	7	0	87	282.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.07	1.38	-39.41	3	7	1	88	283.352	3	↓ MOL2 SDF SMILES Flexibase

49240963

Analogs

37800915
37800916

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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)	-1.69	-0.54	-11.98	2	7	0	87	282.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.69	1.67	-46.54	3	7	1	88	283.352	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 95785
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 = 95785 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=95785&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": "95785"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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