ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54825949

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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)	1.28	3.9	-49.08	2	4	1	59	225.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	2.78	-10.99	1	4	0	54	224.304	3	↓ MOL2 SDF SMILES Flexibase

54825950

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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)	1.28	4.13	-44.06	2	4	1	59	225.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	3.06	-8.95	1	4	0	54	224.304	3	↓ MOL2 SDF SMILES Flexibase

54825951

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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)	1.28	4.13	-42.27	2	4	1	59	225.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	2.88	-6.25	1	4	0	54	224.304	3	↓ MOL2 SDF SMILES Flexibase

54825952

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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)	1.28	3.91	-46.36	2	4	1	59	225.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	2.75	-8.51	1	4	0	54	224.304	3	↓ MOL2 SDF SMILES Flexibase

69847560

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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)	0.86	2.89	-40	2	4	1	44	230.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	1.66	-4.62	1	4	0	40	229.32	4	↓ MOL2 SDF SMILES Flexibase

69847561

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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)	0.86	3.04	-36.71	2	4	1	44	230.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	1.8	-4.05	1	4	0	40	229.32	4	↓ MOL2 SDF SMILES Flexibase

69847563

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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)	0.86	3.04	-37.06	2	4	1	44	230.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	1.81	-4.44	1	4	0	40	229.32	4	↓ MOL2 SDF SMILES Flexibase

69847565

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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)	0.86	2.89	-39.58	2	4	1	44	230.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	1.68	-4.87	1	4	0	40	229.32	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 156209
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 = 156209 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=156209&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": "156209"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results