ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

40768940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-N-(3-ethynylphenyl)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-N-(3-ethynylphenyl)-7-is…

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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)	4.40	10.8	-81	2	2	0	16	283.439	3	↓ MOL2 SDF SMILES Flexibase

40768942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-(m-tolyl)-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-(m-tolyl)-…

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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)	5.09	10.17	-1.79	2	2	0	16	273.444	3	↓ MOL2 SDF SMILES Flexibase

40768950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-phenyl-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-phenyl-7-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)	4.66	9.52	-1.63	2	2	0	16	259.417	3	↓ MOL2 SDF SMILES Flexibase

40768972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-(3-methylsulfanylphenyl)-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-(3-methyls…

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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)	5.07	10.63	-76.33	2	2	0	16	305.511	4	↓ MOL2 SDF SMILES Flexibase

40768976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-(2-methoxyphenyl)-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-(2-methoxy…

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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)	4.67	9.03	-2.74	2	3	0	26	289.443	4	↓ MOL2 SDF SMILES Flexibase

40768986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-(4-methylsulfanylphenyl)-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-(4-methyls…

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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)	5.10	10.54	-72.98	2	2	0	16	305.511	4	↓ MOL2 SDF SMILES Flexibase

40769006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-N-(3-fluorophenyl)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-N-(3-fluorophenyl)-7-iso…

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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	9.59	-2.35	2	2	0	16	277.407	3	↓ MOL2 SDF SMILES Flexibase

40769008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,5S)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-yl]amino]benzonitrile 2-[[(1R,5S)-7-isopropyl-7-azabic…

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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)	4.37	9.93	-57.57	2	3	0	40	284.427	3	↓ MOL2 SDF SMILES Flexibase

40769010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,5S)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-yl]amino]benzonitrile 3-[[(1R,5S)-7-isopropyl-7-azabic…

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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	9.91	-67.95	2	3	0	40	284.427	3	↓ MOL2 SDF SMILES Flexibase

40769012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-N-(4-fluorophenyl)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-N-(4-fluorophenyl)-7-iso…

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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)	4.83	9.59	-74.02	2	2	0	16	277.407	3	↓ MOL2 SDF SMILES Flexibase

40769018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-N-(2-fluorophenyl)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-N-(2-fluorophenyl)-7-iso…

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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)	4.78	9.61	-2.72	2	2	0	16	277.407	3	↓ MOL2 SDF SMILES Flexibase

40769027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,5S)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-yl]amino]benzonitrile 4-[[(1R,5S)-7-isopropyl-7-azabic…

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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)	4.42	9.93	-72.3	2	3	0	40	284.427	3	↓ MOL2 SDF SMILES Flexibase

40769042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-(3-methoxyphenyl)-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-(3-methoxy…

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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	8.82	-3.26	2	3	0	26	289.443	4	↓ MOL2 SDF SMILES Flexibase

40769044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-(p-tolyl)-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-(p-tolyl)-…

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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)	5.11	10.18	-1.62	2	2	0	16	273.444	3	↓ MOL2 SDF SMILES Flexibase

40769046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-(4-methoxyphenyl)-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-(4-methoxy…

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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)	4.72	8.81	-3.04	2	3	0	26	289.443	4	↓ MOL2 SDF SMILES Flexibase

40769048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-(o-tolyl)-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-(o-tolyl)-…

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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)	5.06	10.29	-1.76	2	2	0	16	273.444	3	↓ MOL2 SDF SMILES Flexibase

40769101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,5S)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-yl]amino]phenol 3-[[(1R,5S)-7-isopropyl-7-azabic…

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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)	4.16	6.66	-74.23	3	3	0	37	275.416	3	↓ MOL2 SDF SMILES Flexibase

40769213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-7-isopropyl-N-(2-methylsulfanylphenyl)-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-7-isopropyl-N-(2-methyls…

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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)	5.05	10.69	-75.21	2	2	0	16	305.511	4	↓ MOL2 SDF SMILES Flexibase

40769237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(1R,5S)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-yl]amino]phenyl]methanol [3-[[(1R,5S)-7-isopropyl-7-azabi…

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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)	3.98	6.84	-73.18	3	3	0	37	289.443	4	↓ MOL2 SDF SMILES Flexibase

40769245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,5S)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-yl]amino]phenol 4-[[(1R,5S)-7-isopropyl-7-azabic…

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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)	4.18	6.66	-3.18	3	3	0	37	275.416	3	↓ MOL2 SDF SMILES Flexibase

40769247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(1R,5S)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-yl]amino]phenyl]methanol [2-[[(1R,5S)-7-isopropyl-7-azabi…

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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	7.1	-3.88	3	3	0	37	289.443	4	↓ MOL2 SDF SMILES Flexibase

70330440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-4-[[(1R,5S)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-yl]amino]phenol 2-fluoro-4-[[(1R,5S)-7-isopropyl…

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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	6.8	-81.83	3	3	0	37	293.406	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 517438
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 = 517438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=517438&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": "517438"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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