ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37182277

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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)	1.95	4.78	-13.48	3	4	0	72	289.385	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	2.29	-51.97	2	4	-1	75	288.377	3	↓ MOL2 SDF SMILES Flexibase

37193109

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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)	2.74	5.52	-13.02	3	4	0	72	303.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	3.03	-50.95	2	4	-1	75	302.404	3	↓ MOL2 SDF SMILES Flexibase

37193763

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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)	2.33	5.34	-13.43	3	4	0	72	303.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	2.85	-52.23	2	4	-1	75	302.404	3	↓ MOL2 SDF SMILES Flexibase

37194397

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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)	2.05	4.82	-16	3	4	0	72	307.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	2.33	-53.92	2	4	-1	75	306.367	3	↓ MOL2 SDF SMILES Flexibase

37195047

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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)	2.45	4.92	-14	3	4	0	72	307.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	2.43	-48.36	2	4	-1	75	306.367	3	↓ MOL2 SDF SMILES Flexibase

37204180

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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)	2.94	5.43	-12.65	3	4	0	72	323.83	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	2.93	-53.88	2	4	-1	75	322.822	3	↓ MOL2 SDF SMILES Flexibase

37204896

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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)	2.56	5.23	-14.87	3	4	0	72	323.83	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	2.74	-52.72	2	4	-1	75	322.822	3	↓ MOL2 SDF SMILES Flexibase

37205649

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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)	3.10	5.48	-13.35	3	4	0	72	368.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	2.99	-48.23	2	4	-1	75	367.273	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544138
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 = 544138 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=544138&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": "544138"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results