ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53926071

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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)	1.18	7.02	-36.34	1	2	1	22	200.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	5.06	-6.19	0	2	0	20	199.319	2	↓ MOL2 SDF SMILES Flexibase

53926073

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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)	1.18	6.85	-41.92	1	2	1	22	200.327	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	4.92	-5.32	0	2	0	20	199.319	2	↓ MOL2 SDF SMILES Flexibase

69761516

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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)	1.51	6.92	-37.49	1	2	1	22	214.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	5.61	-6.21	0	2	0	20	213.346	2	↓ MOL2 SDF SMILES Flexibase

69761517

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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)	1.51	7.47	-34.19	1	2	1	22	214.354	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	5.62	-6.13	0	2	0	20	213.346	2	↓ MOL2 SDF SMILES Flexibase

69909203

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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)	1.90	8.19	-41.56	1	2	1	22	228.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	6.57	-6.5	0	2	0	20	227.373	2	↓ MOL2 SDF SMILES Flexibase

69909204

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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)	1.90	8.25	-40.49	1	2	1	22	228.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	7.06	-5.33	0	2	0	20	227.373	2	↓ MOL2 SDF SMILES Flexibase

69909205

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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)	1.90	8.25	-40.51	1	2	1	22	228.381	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	7.05	-5.47	0	2	0	20	227.373	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 115753
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 = 115753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=115753&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": "115753"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results