ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

48962674

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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)	3.26	8.83	-8.75	1	3	0	38	285.347	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	9.28	-32.47	2	3	1	39	286.355	2	↓ MOL2 SDF SMILES Flexibase

48962676

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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)	3.26	8.72	-8.78	1	3	0	38	285.347	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	9.17	-32.09	2	3	1	39	286.355	2	↓ MOL2 SDF SMILES Flexibase

48962706

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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)	3.24	8.83	-8.29	1	3	0	38	285.347	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	9.28	-32.85	2	3	1	39	286.355	2	↓ MOL2 SDF SMILES Flexibase

48962708

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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)	3.24	8.71	-8.14	1	3	0	38	285.347	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	9.16	-32.51	2	3	1	39	286.355	2	↓ MOL2 SDF SMILES Flexibase

48962741

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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)	3.75	9.25	-7.78	1	3	0	38	301.802	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.71	-31.77	2	3	1	39	302.81	2	↓ MOL2 SDF SMILES Flexibase

48962743

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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)	3.75	9.14	-7.71	1	3	0	38	301.802	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.59	-31.51	2	3	1	39	302.81	2	↓ MOL2 SDF SMILES Flexibase

48962774

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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)	3.78	9.28	-8.23	1	3	0	38	301.802	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	9.74	-31.58	2	3	1	39	302.81	2	↓ MOL2 SDF SMILES Flexibase

48962776

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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)	3.78	9.16	-8.25	1	3	0	38	301.802	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	9.62	-31.26	2	3	1	39	302.81	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 542338
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 = 542338 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=542338&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": "542338"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results