ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70111583

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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)	3.17	4.93	-6.35	4	4	0	67	273.38	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	4.82	-52.35	5	4	1	69	274.388	2	↓ MOL2 SDF SMILES Flexibase

70111584

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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)	3.17	4.3	-6.49	4	4	0	67	273.38	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	4.19	-51.79	5	4	1	69	274.388	2	↓ MOL2 SDF SMILES Flexibase

70111585

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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)	3.17	4.63	-6.44	4	4	0	67	273.38	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	4.52	-52.1	5	4	1	69	274.388	2	↓ MOL2 SDF SMILES Flexibase

70111586

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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)	3.17	4.4	-6.45	4	4	0	67	273.38	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	4.29	-52.38	5	4	1	69	274.388	2	↓ MOL2 SDF SMILES Flexibase

48970144

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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)	2.28	5.22	-5.86	3	4	0	58	273.38	2	↓ MOL2 SDF SMILES Flexibase

48970599

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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)	0.17	4.46	-43.72	4	4	1	60	274.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	4.15	-4.81	3	4	0	58	273.38	2	↓ MOL2 SDF SMILES Flexibase

48970600

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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)	2.43	6.29	-38.21	3	4	1	49	288.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.95	-4.98	2	4	0	44	287.407	3	↓ MOL2 SDF SMILES Flexibase

48970693

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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)	1.87	3.87	-6.42	2	4	0	53	274.364	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	4.29	-23.96	3	4	0	54	275.372	2	↓ MOL2 SDF SMILES Flexibase

49542567

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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)	3.94	5.58	-6.5	4	4	0	67	287.407	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 524163
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 = 524163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=524163&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": "524163"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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