ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62530622

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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)	0.45	1.96	-45.97	4	4	1	66	233.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.06	-6.47	3	4	0	61	232.283	2	↓ MOL2 SDF SMILES Flexibase

62530627

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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)	0.45	1.55	-46.8	4	4	1	66	233.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	0.38	-7.24	3	4	0	61	232.283	2	↓ MOL2 SDF SMILES Flexibase

62530631

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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)	0.45	1.58	-46.21	4	4	1	66	233.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	0.2	-7.92	3	4	0	61	232.283	2	↓ MOL2 SDF SMILES Flexibase

62530635

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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)	0.45	2.13	-46.45	4	4	1	66	233.291	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	0.77	-7.7	3	4	0	61	232.283	2	↓ MOL2 SDF SMILES Flexibase

62534882

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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)	0.69	3.96	-46.46	3	4	1	57	247.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	3.07	-6.85	2	4	0	53	246.31	2	↓ MOL2 SDF SMILES Flexibase

62534886

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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)	0.69	3.55	-47.36	3	4	1	57	247.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.39	-7.65	2	4	0	53	246.31	2	↓ MOL2 SDF SMILES Flexibase

62534889

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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)	0.69	3.59	-46.8	3	4	1	57	247.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.21	-8.33	2	4	0	53	246.31	2	↓ MOL2 SDF SMILES Flexibase

62534893

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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)	0.69	4.14	-47.14	3	4	1	57	247.318	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	2.78	-8.07	2	4	0	53	246.31	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30733
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 = 30733 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30733&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": "30733"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results