ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35636326

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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)	2.21	7.64	-25.77	2	8	0	95	473.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.1	-57.17	3	8	1	96	474.463	6	↓ MOL2 SDF SMILES Flexibase

35636328

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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)	2.21	7.64	-26.39	2	8	0	95	473.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.1	-59.55	3	8	1	96	474.463	6	↓ MOL2 SDF SMILES Flexibase

35636330

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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)	2.21	7.63	-27.3	2	8	0	95	473.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.1	-58.02	3	8	1	96	474.463	6	↓ MOL2 SDF SMILES Flexibase

35636332

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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)	2.21	7.63	-24.72	2	8	0	95	473.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.1	-58.86	3	8	1	96	474.463	6	↓ MOL2 SDF SMILES Flexibase

35636479

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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)	1.96	6.58	-22.06	2	8	0	95	405.458	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	7.04	-56.25	3	8	1	96	406.466	5	↓ MOL2 SDF SMILES Flexibase

35636482

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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)	1.96	6.58	-21.64	2	8	0	95	405.458	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	7.04	-55.77	3	8	1	96	406.466	5	↓ MOL2 SDF SMILES Flexibase

35636970

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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)	3.03	8	-23.51	2	8	0	95	485.466	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.47	-55.75	3	8	1	96	486.474	8	↓ MOL2 SDF SMILES Flexibase

35636971

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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)	3.03	8	-24.64	2	8	0	95	485.466	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	8.47	-56.02	3	8	1	96	486.474	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20396
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 = 20396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20396&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": "20396"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results