ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62969331

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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)	2.90	8.4	-40.54	1	4	1	38	304.801	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.01	-7.9	0	4	0	36	303.793	2	↓ MOL2 SDF SMILES Flexibase

62969332

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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)	2.90	8.4	-40.53	1	4	1	38	304.801	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6	-7.87	0	4	0	36	303.793	2	↓ MOL2 SDF SMILES Flexibase

62984680

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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)	1.70	6.94	-43.82	3	5	1	64	285.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.54	-11.16	2	5	0	62	284.363	2	↓ MOL2 SDF SMILES Flexibase

62984681

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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)	1.70	6.94	-43.83	3	5	1	64	285.371	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.54	-11.09	2	5	0	62	284.363	2	↓ MOL2 SDF SMILES Flexibase

67489703

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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)	0.03	2.62	-66.58	4	6	1	90	299.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	2.34	-18.59	3	6	0	88	298.346	2	↓ MOL2 SDF SMILES Flexibase

67491178

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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)	0.03	2.61	-65.8	4	6	1	90	299.354	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	2.32	-18.16	3	6	0	88	298.346	2	↓ MOL2 SDF SMILES Flexibase

49375503

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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)	2.53	5.83	-9.61	0	4	0	42	256.305	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 322992
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 = 322992 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=322992&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": "322992"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results