ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

19453906

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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)	0.30	4.15	-63.09	1	5	1	64	284.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	1.85	-15.19	0	5	0	63	283.397	4	↓ MOL2 SDF SMILES Flexibase

19453908

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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)	0.30	4.17	-63.81	1	5	1	64	284.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	1.83	-15.74	0	5	0	63	283.397	4	↓ MOL2 SDF SMILES Flexibase

54766851

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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)	-1.09	-0.12	-15.06	1	5	0	72	227.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.09	1.05	-68.74	2	5	1	77	228.297	3	↓ MOL2 SDF SMILES Flexibase

54766852

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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)	-1.09	-0.08	-16.19	1	5	0	72	227.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.09	1.07	-69.24	2	5	1	77	228.297	3	↓ MOL2 SDF SMILES Flexibase

54767356

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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)	-0.65	0.3	-14.43	1	5	0	72	241.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.65	1.48	-64.33	2	5	1	77	242.324	3	↓ MOL2 SDF SMILES Flexibase

54767357

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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)	-0.65	0.34	-15.27	1	5	0	72	241.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.65	1.5	-63.17	2	5	1	77	242.324	3	↓ MOL2 SDF SMILES Flexibase

55155034

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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)	-0.67	-6.64	-17.18	1	8	0	102	331.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.67	-4.53	-51.61	2	8	1	103	332.402	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 51113
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 = 51113 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=51113&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": "51113"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results