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ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

67028354

Analogs

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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)	3.08	8.41	-17.26	1	5	0	48	390.509	3	↓ MOL2 SDF SMILES Flexibase

67028355

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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)	3.08	9.08	-13.38	1	5	0	48	390.509	3	↓ MOL2 SDF SMILES Flexibase

67028438

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Popular Name: isopropyl isopropyl

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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)	4.53	9.48	-12.57	2	5	0	63	391.493	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	8.43	-41.54	1	5	-1	70	390.485	4	↓ MOL2 SDF SMILES Flexibase

67028439

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Popular Name: isopropyl isopropyl

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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)	4.53	9.49	-12.6	2	5	0	63	391.493	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	8.43	-41.62	1	5	-1	70	390.485	4	↓ MOL2 SDF SMILES Flexibase

67028694

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Popular Name: allyl allyl

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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)	4.43	9.34	-12.59	2	5	0	63	389.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	8.26	-41.06	1	5	-1	70	388.469	5	↓ MOL2 SDF SMILES Flexibase

67028695

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Popular Name: allyl allyl

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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)	4.43	9.34	-12.45	2	5	0	63	389.477	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	8.27	-40.9	1	5	-1	70	388.469	5	↓ MOL2 SDF SMILES Flexibase

67029058

Analogs

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Popular Name: methyl methyl

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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)	4.85	9.46	-12.49	2	5	0	63	391.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	8.5	-40.76	1	5	-1	70	390.485	5	↓ MOL2 SDF SMILES Flexibase

67029059

Analogs

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Popular Name: methyl methyl

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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)	4.85	9.47	-12.65	2	5	0	63	391.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	9.79	-36.31	1	5	-1	70	390.485	5	↓ MOL2 SDF SMILES Flexibase

67029152

Analogs

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Popular Name: methyl methyl

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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)	3.79	7.84	-13.06	2	5	0	63	363.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	6.75	-40.86	1	5	-1	70	362.431	3	↓ MOL2 SDF SMILES Flexibase

67029153

Analogs

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Popular Name: methyl methyl

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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)	3.79	7.85	-13.02	2	5	0	63	363.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	6.78	-40.81	1	5	-1	70	362.431	3	↓ MOL2 SDF SMILES Flexibase

67029192

Analogs

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Popular Name: methyl methyl

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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)	4.29	8.69	-12.83	2	5	0	63	377.466	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.73	-40.52	1	5	-1	70	376.458	4	↓ MOL2 SDF SMILES Flexibase

67029193

Analogs

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Popular Name: methyl methyl

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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)	4.29	8.69	-12.94	2	5	0	63	377.466	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	9.03	-36.13	1	5	-1	70	376.458	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 451933
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 = 451933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=451933&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": "451933"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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