ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

34894350

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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	9.81	-45.74	1	4	1	38	348.47	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	10.33	-110.94	2	4	2	39	349.478	3	↓ MOL2 SDF SMILES Flexibase

34894351

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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	9.68	-42.72	1	4	1	38	348.47	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	10.14	-111.22	2	4	2	39	349.478	3	↓ MOL2 SDF SMILES Flexibase

34894352

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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	10.5	-42.11	1	4	1	38	348.47	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	10.96	-118.32	2	4	2	39	349.478	3	↓ MOL2 SDF SMILES Flexibase

34894353

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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	10.67	-46.54	1	4	1	38	348.47	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	11.2	-113.87	2	4	2	39	349.478	3	↓ MOL2 SDF SMILES Flexibase

34894358

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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)	3.12	10.29	-43.49	1	4	1	38	362.497	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.81	-109.89	2	4	2	39	363.505	3	↓ MOL2 SDF SMILES Flexibase

34894359

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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)	3.12	10.2	-43.61	1	4	1	38	362.497	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.72	-109.47	2	4	2	39	363.505	3	↓ MOL2 SDF SMILES Flexibase

34894360

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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)	3.12	10.12	-41.65	1	4	1	38	362.497	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.57	-109.99	2	4	2	39	363.505	3	↓ MOL2 SDF SMILES Flexibase

34894361

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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)	3.12	9.98	-42.24	1	4	1	38	362.497	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	10.44	-111.6	2	4	2	39	363.505	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14600
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 = 14600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14600&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": "14600"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results