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

53299257

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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)	-1.91	-0.02	-54.41	3	7	1	86	241.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.91	-1.34	-14.79	2	7	0	82	240.263	3	↓ MOL2 SDF SMILES Flexibase

53299266

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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)	-1.10	1.35	-52.26	3	7	1	86	269.325	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.10	0.06	-12.37	2	7	0	82	268.317	3	↓ MOL2 SDF SMILES Flexibase

53299271

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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)	-0.48	2.33	-52.51	3	7	1	86	283.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	1.03	-12.45	2	7	0	82	282.344	5	↓ MOL2 SDF SMILES Flexibase

53299273

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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)	-0.48	2.33	-52.06	3	7	1	86	283.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.48	1.03	-12.17	2	7	0	82	282.344	5	↓ MOL2 SDF SMILES Flexibase

53299277

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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)	-0.60	2.13	-51.93	3	7	1	86	283.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	0.84	-11.98	2	7	0	82	282.344	4	↓ MOL2 SDF SMILES Flexibase

53299279

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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)	-0.60	2.2	-51.75	3	7	1	86	283.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	0.91	-11.8	2	7	0	82	282.344	4	↓ MOL2 SDF SMILES Flexibase

53299309

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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)	-1.66	2.37	-53.67	2	7	1	78	255.298	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.66	1.08	-14.32	1	7	0	73	254.29	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39059
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 = 39059 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39059&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": "39059"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results