ZINC 12

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49399222

Analogs

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Popular Name: 2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-(3,4-dimethoxyphenyl)acetamide 2-[6-(4-chlorophenyl)-3-oxo-[1,2…

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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)	2.77	8.4	-28.91	1	9	0	100	439.859	6	↓ MOL2 SDF SMILES Flexibase

49399225

Analogs

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Popular Name: 2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide 2-[6-(4-chlorophenyl)-3-oxo-[1,2…

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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)	3.16	7.81	-29.19	1	9	0	100	439.859	6	↓ MOL2 SDF SMILES Flexibase

49399231

Analogs

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Popular Name: 2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-(3-fluoro-4-methyl-phenyl)acetam 2-[6-(4-chlorophenyl)-3-oxo-[1,2…

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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)	3.66	9.91	-25.35	1	7	0	81	411.824	4	↓ MOL2 SDF SMILES Flexibase

49399234

Analogs

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Popular Name: 2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-phenyl-acetamide 2-[6-(3,4-dimethylphenyl)-3-oxo-…

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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)	3.27	9.91	-26.92	1	7	0	81	373.416	4	↓ MOL2 SDF SMILES Flexibase

49399237

Analogs

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Popular Name: 2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-(m-tolyl)acetamide 2-[6-(3,4-dimethylphenyl)-3-oxo-…

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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)	3.69	10.56	-26.74	1	7	0	81	387.443	4	↓ MOL2 SDF SMILES Flexibase

49399241

Analogs

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Popular Name: 2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-(p-tolyl)acetamide 2-[6-(3,4-dimethylphenyl)-3-oxo-…

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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)	3.72	10.56	-26.88	1	7	0	81	387.443	4	↓ MOL2 SDF SMILES Flexibase

49399244

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]acetamid N-(3,5-dimethylphenyl)-2-[6-(3,4…

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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)	4.10	11.25	-27.04	1	7	0	81	401.47	4	↓ MOL2 SDF SMILES Flexibase

49399247

Analogs

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Popular Name: 2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-(2,4,6-trimethylphenyl)aceta 2-[6-(3,4-dimethylphenyl)-3-oxo-…

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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)	3.54	12.17	-26.42	1	7	0	81	415.497	4	↓ MOL2 SDF SMILES Flexibase

49399250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylphenyl)-2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]acetamid N-(2,5-dimethylphenyl)-2-[6-(3,4…

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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)	4.10	11.41	-26.87	1	7	0	81	401.47	4	↓ MOL2 SDF SMILES Flexibase

49399253

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]acetamid N-(2,6-dimethylphenyl)-2-[6-(3,4…

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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)	3.13	11.74	-26.69	1	7	0	81	401.47	4	↓ MOL2 SDF SMILES Flexibase

49399256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide 2-[6-(3,4-dimethylphenyl)-3-oxo-…

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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)	3.30	9.21	-30.21	1	8	0	91	403.442	5	↓ MOL2 SDF SMILES Flexibase

49399259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]acetami N-(3,4-dimethoxyphenyl)-2-[6-(3,…

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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)	2.92	9.12	-29.48	1	9	0	100	433.468	6	↓ MOL2 SDF SMILES Flexibase

49399263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethoxyphenyl)-2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]acetami N-(3,5-dimethoxyphenyl)-2-[6-(3,…

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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)	3.31	8.52	-29.85	1	9	0	100	433.468	6	↓ MOL2 SDF SMILES Flexibase

49399267

Analogs

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Popular Name: 2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-(4-ethoxyphenyl)acetamide 2-[6-(3,4-dimethylphenyl)-3-oxo-…

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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)	3.70	10.11	-27.4	1	8	0	91	417.469	6	↓ MOL2 SDF SMILES Flexibase

49399270

Analogs

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Popular Name: 2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]-N-(3-methylsulfanylphenyl)acet 2-[6-(3,4-dimethylphenyl)-3-oxo-…

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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)	3.68	10.93	-29.8	1	7	0	81	419.51	5	↓ MOL2 SDF SMILES Flexibase

49399274

Analogs

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Popular Name: N-(4-acetylphenyl)-2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]acetamide N-(4-acetylphenyl)-2-[6-(3,4-dim…

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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)	3.17	10.31	-29.02	1	8	0	98	415.453	5	↓ MOL2 SDF SMILES Flexibase

49399277

Analogs

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Popular Name: N-(4-cyanophenyl)-2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]acetamide N-(4-cyanophenyl)-2-[6-(3,4-dime…

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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)	3.02	10.31	-28.62	1	8	0	105	398.426	4	↓ MOL2 SDF SMILES Flexibase

49399280

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)	3.42	10.56	-34.21	1	9	0	108	431.452	6	↓ MOL2 SDF SMILES Flexibase

49399283

Analogs

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Popular Name: N-(3-chlorophenyl)-2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]acetamide N-(3-chlorophenyl)-2-[6-(3,4-dim…

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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)	3.92	10.43	-27.97	1	7	0	81	407.861	4	↓ MOL2 SDF SMILES Flexibase

49399286

Analogs

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Popular Name: N-(4-chlorophenyl)-2-[6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[3,4-f]pyridazin-2-yl]acetamide N-(4-chlorophenyl)-2-[6-(3,4-dim…

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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	10.43	-26.31	1	7	0	81	407.861	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 562207
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 = 562207 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=562207&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": "562207"        

    });
</script>

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