ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

67235896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d] 3-isopropyl-2-[2-[4-(2-methoxyph…

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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)	3.84	9.73	-13.91	1	8	0	83	455.584	6	↓ MOL2 SDF SMILES Flexibase

67236078

Analogs

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Popular Name: 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-3-isopropyl-6-methyl-5H-pyrrolo[3,2-d]p 2-[2-[4-(4-fluorophenyl)piperazi…

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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)	4.00	10	-15.78	1	7	0	74	443.548	5	↓ MOL2 SDF SMILES Flexibase

67236087

Analogs

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Popular Name: 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-3-isopropyl-6-methyl-5H-pyrrolo[3,2-d]p 2-[2-[4-(2-fluorophenyl)piperazi…

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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)	3.95	10.44	-14.13	1	7	0	74	443.548	5	↓ MOL2 SDF SMILES Flexibase

67236105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d] 3-isopropyl-2-[2-[4-(4-methoxyph…

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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)	3.89	9.21	-16.04	1	8	0	83	455.584	6	↓ MOL2 SDF SMILES Flexibase

67237641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isobutyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]p 3-isobutyl-2-[2-[4-(2-methoxyphe…

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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)	4.22	10.48	-13.85	1	8	0	83	469.611	7	↓ MOL2 SDF SMILES Flexibase

67237799

Analogs

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Popular Name: 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-3-isobutyl-6-methyl-5H-pyrrolo[3,2-d]py 2-[2-[4-(4-fluorophenyl)piperazi…

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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)	4.38	10.32	-16.1	1	7	0	74	457.575	6	↓ MOL2 SDF SMILES Flexibase

67237811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-3-isobutyl-6-methyl-5H-pyrrolo[3,2-d]py 2-[2-[4-(2-fluorophenyl)piperazi…

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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)	4.33	10.75	-14.39	1	7	0	74	457.575	6	↓ MOL2 SDF SMILES Flexibase

67237829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isobutyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]p 3-isobutyl-2-[2-[4-(4-methoxyphe…

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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)	4.27	9.97	-16	1	8	0	83	469.611	7	↓ MOL2 SDF SMILES Flexibase

67237971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopentyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d] 3-isopentyl-2-[2-[4-(2-methoxyph…

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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)	4.75	11.24	-14.19	1	8	0	83	483.638	8	↓ MOL2 SDF SMILES Flexibase

67238164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-3-isopentyl-6-methyl-5H-pyrrolo[3,2-d]p 2-[2-[4-(4-fluorophenyl)piperazi…

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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)	4.91	11.52	-16.09	1	7	0	74	471.602	7	↓ MOL2 SDF SMILES Flexibase

67238173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-3-isopentyl-6-methyl-5H-pyrrolo[3,2-d]p 2-[2-[4-(2-fluorophenyl)piperazi…

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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)	4.86	11.95	-14.34	1	7	0	74	471.602	7	↓ MOL2 SDF SMILES Flexibase

67238193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopentyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d] 3-isopentyl-2-[2-[4-(4-methoxyph…

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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)	4.80	10.73	-16.32	1	8	0	83	483.638	8	↓ MOL2 SDF SMILES Flexibase

67238325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyri 3-butyl-2-[2-[4-(2-methoxyphenyl…

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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)	4.54	10.73	-14.32	1	8	0	83	469.611	8	↓ MOL2 SDF SMILES Flexibase

67238502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrim 3-butyl-2-[2-[4-(4-fluorophenyl)…

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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)	4.70	11	-16.18	1	7	0	74	457.575	7	↓ MOL2 SDF SMILES Flexibase

67238510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrim 3-butyl-2-[2-[4-(2-fluorophenyl)…

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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)	4.65	11.44	-14.49	1	7	0	74	457.575	7	↓ MOL2 SDF SMILES Flexibase

67238523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyri 3-butyl-2-[2-[4-(4-methoxyphenyl…

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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)	4.59	10.22	-16.44	1	8	0	83	469.611	8	↓ MOL2 SDF SMILES Flexibase

67238717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1R)-1-methylpropyl]-5H-py 2-[2-[4-(2-methoxyphenyl)piperaz…

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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)	4.34	10.73	-13.82	1	8	0	83	469.611	7	↓ MOL2 SDF SMILES Flexibase

67238720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1S)-1-methylpropyl]-5H-py 2-[2-[4-(2-methoxyphenyl)piperaz…

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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)	4.34	10.73	-13.81	1	8	0	83	469.611	7	↓ MOL2 SDF SMILES Flexibase

67239078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1R)-1-methylpropyl]-5H-pyr 2-[2-[4-(4-fluorophenyl)piperazi…

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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)	4.50	11	-15.61	1	7	0	74	457.575	6	↓ MOL2 SDF SMILES Flexibase

67239082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1S)-1-methylpropyl]-5H-pyr 2-[2-[4-(4-fluorophenyl)piperazi…

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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)	4.50	11	-15.62	1	7	0	74	457.575	6	↓ MOL2 SDF SMILES Flexibase

67239097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1R)-1-methylpropyl]-5H-pyr 2-[2-[4-(2-fluorophenyl)piperazi…

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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)	4.45	11.44	-13.97	1	7	0	74	457.575	6	↓ MOL2 SDF SMILES Flexibase

67239099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1S)-1-methylpropyl]-5H-pyr 2-[2-[4-(2-fluorophenyl)piperazi…

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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)	4.45	11.44	-13.93	1	7	0	74	457.575	6	↓ MOL2 SDF SMILES Flexibase

67239109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1R)-1-methylpropyl]-5H-py 2-[2-[4-(4-methoxyphenyl)piperaz…

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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)	4.39	10.22	-15.84	1	8	0	83	469.611	7	↓ MOL2 SDF SMILES Flexibase

67239110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]sulfanyl-6-methyl-3-[(1S)-1-methylpropyl]-5H-py 2-[2-[4-(4-methoxyphenyl)piperaz…

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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)	4.39	10.22	-15.85	1	8	0	83	469.611	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 506061
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 = 506061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=506061&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": "506061"        

    });
</script>

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