ZINC 12

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ZINC Item

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36636771

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(2-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenesulfonamid N-[2-[6-[2-(2-methoxyphenyl)ethy…

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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)	3.03	7.71	-21.62	2	9	0	111	452.54	10	↓ MOL2 SDF SMILES Flexibase

36636775

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[2-[6-[2-(2-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenes 4-fluoro-N-[2-[6-[2-(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)	3.19	7.77	-19.97	2	9	0	111	470.53	10	↓ MOL2 SDF SMILES Flexibase

36636779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(2-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzene N-[2-[6-[2-(2-methoxyphenyl)ethy…

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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)	3.45	8.38	-20.7	2	9	0	111	466.567	10	↓ MOL2 SDF SMILES Flexibase

36636780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[2-[6-[2-(2-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzene 2-methoxy-N-[2-[6-[2-(2-methoxyp…

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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)	3.04	7.51	-22.98	2	10	0	120	482.566	11	↓ MOL2 SDF SMILES Flexibase

36636782

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(2-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-methyl-benzene N-[2-[6-[2-(2-methoxyphenyl)ethy…

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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)	3.48	8.39	-20.77	2	9	0	111	466.567	10	↓ MOL2 SDF SMILES Flexibase

36636893

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenesulfonamid N-[2-[6-[2-(4-methoxyphenyl)ethy…

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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	7.65	-22.95	2	9	0	111	452.54	10	↓ MOL2 SDF SMILES Flexibase

36636897

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenes 4-fluoro-N-[2-[6-[2-(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)	3.24	7.71	-21.51	2	9	0	111	470.53	10	↓ MOL2 SDF SMILES Flexibase

36636900

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-benzene N-[2-[6-[2-(4-methoxyphenyl)ethy…

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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)	3.50	8.32	-22.4	2	9	0	111	466.567	10	↓ MOL2 SDF SMILES Flexibase

36636902

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzene 2-methoxy-N-[2-[6-[2-(4-methoxyp…

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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	7.46	-24.44	2	10	0	120	482.566	11	↓ MOL2 SDF SMILES Flexibase

36636904

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(4-methoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-methyl-benzene N-[2-[6-[2-(4-methoxyphenyl)ethy…

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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)	3.52	8.33	-22.35	2	9	0	111	466.567	10	↓ MOL2 SDF SMILES Flexibase

36637045

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-(phenethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenesulfonamide N-[2-[6-(phenethylamino)-[1,2,4]…

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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)	3.02	8.35	-20.98	2	8	0	101	422.514	9	↓ MOL2 SDF SMILES Flexibase

36637049

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[2-[6-(phenethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenesulfonamide 4-fluoro-N-[2-[6-(phenethylamino…

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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)	3.18	8.42	-19.58	2	8	0	101	440.504	9	↓ MOL2 SDF SMILES Flexibase

36637053

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[2-[6-(phenethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenesulfonamide 3-methyl-N-[2-[6-(phenethylamino…

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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)	3.44	9.02	-20.32	2	8	0	101	436.541	9	↓ MOL2 SDF SMILES Flexibase

36637055

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[2-[6-(phenethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenesulfonamide 2-methoxy-N-[2-[6-(phenethylamin…

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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)	3.03	8.16	-21.4	2	9	0	111	452.54	10	↓ MOL2 SDF SMILES Flexibase

36637057

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-[6-(phenethylamino)-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenesulfonamide 4-methyl-N-[2-[6-(phenethylamino…

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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)	3.47	9.03	-20.24	2	8	0	101	436.541	9	↓ MOL2 SDF SMILES Flexibase

36637169

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzenesulfon N-[2-[6-[2-(3,4-dimethoxyphenyl)…

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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)	2.66	7.54	-25.87	2	10	0	120	482.566	11	↓ MOL2 SDF SMILES Flexibase

36637171

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-fluoro-ben N-[2-[6-[2-(3,4-dimethoxyphenyl)…

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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)	2.83	7.61	-24.3	2	10	0	120	500.556	11	↓ MOL2 SDF SMILES Flexibase

36637173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-3-methyl-ben N-[2-[6-[2-(3,4-dimethoxyphenyl)…

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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)	3.09	8.22	-24.86	2	10	0	120	496.593	11	↓ MOL2 SDF SMILES Flexibase

36637175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-2-methoxy-be N-[2-[6-[2-(3,4-dimethoxyphenyl)…

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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)	2.67	7.36	-26	2	11	0	129	512.592	12	↓ MOL2 SDF SMILES Flexibase

36637177

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]-4-methyl-ben N-[2-[6-[2-(3,4-dimethoxyphenyl)…

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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)	3.11	8.23	-24.81	2	10	0	120	496.593	11	↓ MOL2 SDF SMILES Flexibase

36637263

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]amino]ethyl]benzenesulfo 4-[2-[[3-[2-(benzenesulfonamido)…

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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)	1.71	3.31	-28.24	4	11	0	161	501.594	10	↓ MOL2 SDF SMILES Flexibase

36637265

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]amino]ethyl]b 4-[2-[[3-[2-[(4-fluorophenyl)sul…

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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)	1.88	3.37	-28.52	4	11	0	161	519.584	10	↓ MOL2 SDF SMILES Flexibase

36637267

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[2-[6-[2-(4-sulfamoylphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzen 3-methyl-N-[2-[6-[2-(4-sulfamoyl…

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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)	2.14	3.99	-28.2	4	11	0	161	515.621	10	↓ MOL2 SDF SMILES Flexibase

36637268

Analogs

9578764

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-[6-[2-(4-sulfamoylphenyl)ethylamino]-[1,2,4]triazolo[3,4-f]pyridazin-3-yl]ethyl]benzen 4-methyl-N-[2-[6-[2-(4-sulfamoyl…

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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)	2.16	4	-28.18	4	11	0	161	515.621	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102420
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 = 102420 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102420&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": "102420"        

    });
</script>

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