ZINC 12

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22698504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-phenyl-acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	-0.13	7.16	-40.36	1	8	0	84	398.463	6	↓ MOL2 SDF SMILES Flexibase

22698508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(p-tolyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.32	7.97	-40.45	1	8	0	84	412.49	6	↓ MOL2 SDF SMILES Flexibase

22698510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(2,5-dimethylphenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.70	8.79	-40.17	1	8	0	84	426.517	6	↓ MOL2 SDF SMILES Flexibase

22698512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(2,4-dimethylphenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.70	8.73	-40.36	1	8	0	84	426.517	6	↓ MOL2 SDF SMILES Flexibase

22698515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(2,4,6-trimethylphenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.14	8.11	-40.92	1	8	0	84	440.544	6	↓ MOL2 SDF SMILES Flexibase

22698518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(3-fluorophenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.01	7.24	-45.48	1	8	0	84	416.453	6	↓ MOL2 SDF SMILES Flexibase

22698521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(2,4-difluorophenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.13	7.38	-37.4	1	8	0	84	434.443	6	↓ MOL2 SDF SMILES Flexibase

22698524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(3-methoxyphenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	-0.09	6.5	-39.99	1	9	0	93	428.489	7	↓ MOL2 SDF SMILES Flexibase

22698526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(4-methoxyphenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	-0.07	6.53	-35.26	1	9	0	93	428.489	7	↓ MOL2 SDF SMILES Flexibase

22698528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(2-ethoxyphenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.26	7.7	-29.95	1	9	0	93	442.516	8	↓ MOL2 SDF SMILES Flexibase

22698531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(2,4-dimethoxyphenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	-0.08	5.91	-37.65	1	10	0	102	458.515	8	↓ MOL2 SDF SMILES Flexibase

22698533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(2,5-dimethoxyphenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	-0.08	5.92	-32.86	1	10	0	102	458.515	8	↓ MOL2 SDF SMILES Flexibase

22698537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-[2-(trifluoromethyl)phenyl]acetam 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.72	9	-31.29	1	8	0	84	466.46	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	7.88	-72.14	2	8	1	89	467.468	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.72	9.82	-72.66	2	8	1	85	467.468	7	↓ MOL2 SDF SMILES Flexibase

22698538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-[4-(trifluoromethyl)phenyl]acetam 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.77	8.21	-43.95	1	8	0	84	466.46	7	↓ MOL2 SDF SMILES Flexibase

22698539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-[4-(trifluoromethoxy)phenyl]aceta 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.84	6.97	-42.03	1	9	0	93	482.459	8	↓ MOL2 SDF SMILES Flexibase

22698545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylphenyl)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]acetamide N-(4-acetylphenyl)-2-[2-[(4-acet…

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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)	-0.23	7.67	-41.34	1	9	0	101	440.5	7	↓ MOL2 SDF SMILES Flexibase

22698547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetamidophenyl)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]acetamide N-(3-acetamidophenyl)-2-[2-[(4-a…

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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)	-0.93	6.19	-52.51	2	10	0	113	455.515	7	↓ MOL2 SDF SMILES Flexibase

22698549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]acetamide N-(4-acetamidophenyl)-2-[2-[(4-a…

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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)	-0.91	6.19	-54.69	2	10	0	113	455.515	7	↓ MOL2 SDF SMILES Flexibase

22698565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]acetyl]amino]benzamide 4-[[2-[2-[(4-acetylpiperazin-1-y…

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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)	-1.31	3.91	-55.31	3	10	0	127	441.488	7	↓ MOL2 SDF SMILES Flexibase

22698575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(3-chlorophenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.53	7.67	-43.81	1	8	0	84	432.908	6	↓ MOL2 SDF SMILES Flexibase

22698577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(4-chlorophenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.55	7.67	-42.28	1	8	0	84	432.908	6	↓ MOL2 SDF SMILES Flexibase

22698578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(4-bromophenyl)acetamide 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.68	7.78	-42.21	1	8	0	84	477.359	6	↓ MOL2 SDF SMILES Flexibase

22698580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(3-chloro-4-methyl-phenyl)acetami 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.93	8.42	-35.11	1	8	0	84	446.935	6	↓ MOL2 SDF SMILES Flexibase

22698582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(4-acetylpiperazin-1-yl)methyl]-5-methoxy-4-oxo-1-pyridyl]-N-(5-chloro-2-methoxy-phenyl)acetam 2-[2-[(4-acetylpiperazin-1-yl)me…

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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)	0.54	7.12	-39.25	1	9	0	93	462.934	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107067
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 = 107067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107067&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": "107067"        

    });
</script>

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