ZINC 12

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ZINC Item

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40335715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-chloro-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 5-amino-2-chloro-N-[[(1R,5S)-8-m…

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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)	1.99	5.74	-41.85	4	4	1	60	308.833	3	↓ MOL2 SDF SMILES Flexibase

40335716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-chloro-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 2-amino-4-chloro-N-[[(1R,5S)-8-m…

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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)	2.40	6.08	-39.23	4	4	1	60	308.833	3	↓ MOL2 SDF SMILES Flexibase

40335717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-chloro-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 4-amino-2-chloro-N-[[(1R,5S)-8-m…

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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)	1.99	5.73	-41.89	4	4	1	60	308.833	3	↓ MOL2 SDF SMILES Flexibase

40335718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-chloro-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 2-amino-5-chloro-N-[[(1R,5S)-8-m…

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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)	2.40	6.08	-37.41	4	4	1	60	308.833	3	↓ MOL2 SDF SMILES Flexibase

40335719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-methyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 3-amino-2-methyl-N-[[(1R,5S)-8-m…

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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)	2.15	5.97	-39.05	4	4	1	60	288.415	3	↓ MOL2 SDF SMILES Flexibase

40335721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-3-methyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 2-amino-3-methyl-N-[[(1R,5S)-8-m…

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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)	2.15	6.29	-38.49	4	4	1	60	288.415	3	↓ MOL2 SDF SMILES Flexibase

40335722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-6-methyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 2-amino-6-methyl-N-[[(1R,5S)-8-m…

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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)	2.15	5.59	-39.27	4	4	1	60	288.415	3	↓ MOL2 SDF SMILES Flexibase

40335723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-fluoro-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 3-amino-4-fluoro-N-[[(1R,5S)-8-m…

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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)	1.89	5.31	-41.26	4	4	1	60	292.378	3	↓ MOL2 SDF SMILES Flexibase

40335725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-fluoro-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 5-amino-2-fluoro-N-[[(1R,5S)-8-m…

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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)	1.48	5.3	-44.48	4	4	1	60	292.378	3	↓ MOL2 SDF SMILES Flexibase

40335731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-bromo-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 3-amino-4-bromo-N-[[(1R,5S)-8-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)	2.53	5.92	-40.54	4	4	1	60	353.284	3	↓ MOL2 SDF SMILES Flexibase

40335732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-diamino-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 2,4-diamino-N-[[(1R,5S)-8-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)	0.80	3.45	-39.06	6	5	1	86	289.403	3	↓ MOL2 SDF SMILES Flexibase

40335733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-diamino-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 3,5-diamino-N-[[(1R,5S)-8-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)	0.39	3.09	-41.18	6	5	1	86	289.403	3	↓ MOL2 SDF SMILES Flexibase

62822856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 2-amino-4-fluoro-N-[[(1R,5S)-8-m…

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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	5.63	-39.78	4	4	1	60	292.378	3	↓ MOL2 SDF SMILES Flexibase

40446789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-fluoro-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 5-chloro-2-fluoro-N-[[(1R,5S)-8-…

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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	7.94	-41.2	2	3	1	34	311.808	3	↓ MOL2 SDF SMILES Flexibase

38019261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(chloromethyl)-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 4-(chloromethyl)-N-[[(1S,5R)-8-m…

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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)	2.89	8.63	-41.52	2	3	1	34	307.845	4	↓ MOL2 SDF SMILES Flexibase

38019262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(chloromethyl)-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 3-(chloromethyl)-N-[[(1S,5R)-8-m…

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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)	2.86	8.62	-41.82	2	3	1	34	307.845	4	↓ MOL2 SDF SMILES Flexibase

38019335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-fluoro-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 2-amino-5-fluoro-N-[[(1S,5R)-8-m…

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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)	1.89	5.63	-37.89	4	4	1	60	292.378	3	↓ MOL2 SDF SMILES Flexibase

38019341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 4-(aminomethyl)-N-[[(1S,5R)-8-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)	1.50	5.38	-94.49	5	4	2	61	289.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.98	-40.19	4	4	1	60	288.415	4	↓ MOL2 SDF SMILES Flexibase

38019343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 3-amino-N-[[(1S,5R)-8-methyl-8-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)	1.36	5.21	-40.62	4	4	1	60	274.388	3	↓ MOL2 SDF SMILES Flexibase

38019344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 4-amino-N-[[(1S,5R)-8-methyl-8-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)	1.39	5.21	-40.74	4	4	1	60	274.388	3	↓ MOL2 SDF SMILES Flexibase

38019351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-methyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 3-amino-4-methyl-N-[[(1R,5S)-8-m…

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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)	2.17	5.95	-40.4	4	4	1	60	288.415	3	↓ MOL2 SDF SMILES Flexibase

38019361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-chloro-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 3-amino-4-chloro-N-[[(1S,5R)-8-m…

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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)	2.40	5.81	-40.6	4	4	1	60	308.833	3	↓ MOL2 SDF SMILES Flexibase

38019366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3-methyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 4-amino-3-methyl-N-[[(1R,5S)-8-m…

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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)	2.17	5.96	-40.7	4	4	1	60	288.415	3	↓ MOL2 SDF SMILES Flexibase

38019390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 2-amino-N-[[(1S,5R)-8-methyl-8-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)	1.75	5.56	-38.59	4	4	1	60	274.388	3	↓ MOL2 SDF SMILES Flexibase

42032968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 2-(methylamino)-N-[[(1R,5S)-8-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)	2.12	6.48	-38.67	3	4	1	46	288.415	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17473
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 = 17473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17473&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": "17473"        

    });
</script>

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