ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53599712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(methylsulfonylmethyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone [4-(methylsulfonylmethyl)phenyl]…

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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)	2.57	7.65	-20.55	0	4	0	54	349.496	3	↓ MOL2 SDF SMILES Flexibase

53599713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(methylsulfonylmethyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone [4-(methylsulfonylmethyl)phenyl]…

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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)	2.57	7.62	-20.61	0	4	0	54	349.496	3	↓ MOL2 SDF SMILES Flexibase

62822783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-4-fluoro-phenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (2-amino-4-fluoro-phenyl)-[(1R,5…

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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	7.61	-6.19	2	3	0	46	290.382	1	↓ MOL2 SDF SMILES Flexibase

62822784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-4-fluoro-phenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (2-amino-4-fluoro-phenyl)-[(1S,5…

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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	7.56	-6.27	2	3	0	46	290.382	1	↓ MOL2 SDF SMILES Flexibase

37820661

Analogs

37506573
37506576
37506575
37506574
37413672

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-fluoro-phenyl)-[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone (2-amino-5-fluoro-phenyl)-[(1S,5…

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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	7.61	-6.28	2	3	0	46	290.382	1	↓ MOL2 SDF SMILES Flexibase

37820662

Analogs

37506573
37506576
37506575
37506574
37413672

Draw Identity 99% 90% 80% 70%

Popular Name: (2-amino-5-fluoro-phenyl)-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone (2-amino-5-fluoro-phenyl)-[(1R,5…

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Activity (Go SEA)

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	7.56	-6.34	2	3	0	46	290.382	1	↓ MOL2 SDF SMILES Flexibase

37820669

Analogs

268701

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(aminomethyl)phenyl]-[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone [4-(aminomethyl)phenyl]-[(1S,5R)…

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Activity (Go SEA)

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)	2.38	7.46	-54.94	3	3	1	48	287.427	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	7.06	-9.08	2	3	0	46	286.419	2	↓ MOL2 SDF SMILES Flexibase

37820670

Analogs

268701

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(aminomethyl)phenyl]-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone [4-(aminomethyl)phenyl]-[(1R,5S)…

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Activity (Go SEA)

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)	2.38	7.44	-55.14	3	3	1	48	287.427	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	7.03	-8.6	2	3	0	46	286.419	2	↓ MOL2 SDF SMILES Flexibase

37820671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-aminophenyl)-[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone (3-aminophenyl)-[(1S,5R)-3,3,5-t…

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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)	2.25	7.3	-9.4	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

37820672

Analogs

36826115
36826113
36826111
36826108

Draw Identity 99% 90% 80% 70%

Popular Name: (3-aminophenyl)-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone (3-aminophenyl)-[(1R,5S)-3,3,5-t…

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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)	2.25	7.26	-9.5	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

37820681

Analogs

36826053
36826051
36826049
36826047
37413696

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-methyl-phenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (3-amino-4-methyl-phenyl)-[(1R,5…

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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)	3.06	8.03	-9.62	2	3	0	46	286.419	1	↓ MOL2 SDF SMILES Flexibase

37820682

Analogs

36826053
36826051
36826049
36826047
37413696

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-methyl-phenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (3-amino-4-methyl-phenyl)-[(1S,5…

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Activity (Go SEA)

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)	3.06	8.05	-9.5	2	3	0	46	286.419	1	↓ MOL2 SDF SMILES Flexibase

37820689

Analogs

36826106
36826104
36826102
36826100
37413708

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-chloro-phenyl)-[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone (3-amino-4-chloro-phenyl)-[(1S,5…

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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)	3.29	7.89	-7.81	2	3	0	46	306.837	1	↓ MOL2 SDF SMILES Flexibase

37820690

Analogs

36826106
36826104
36826102
36826100
37413708

Draw Identity 99% 90% 80% 70%

Popular Name: (3-amino-4-chloro-phenyl)-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone (3-amino-4-chloro-phenyl)-[(1R,5…

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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)	3.29	7.85	-7.69	2	3	0	46	306.837	1	↓ MOL2 SDF SMILES Flexibase

37820695

Analogs

36826067
36826066
36826062
36826064

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3-methyl-phenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (4-amino-3-methyl-phenyl)-[(1R,5…

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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)	3.06	8.04	-10.05	2	3	0	46	286.419	1	↓ MOL2 SDF SMILES Flexibase

37820696

Analogs

36826067
36826066
36826062
36826064

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3-methyl-phenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (4-amino-3-methyl-phenyl)-[(1S,5…

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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)	3.06	8.06	-9.92	2	3	0	46	286.419	1	↓ MOL2 SDF SMILES Flexibase

37833357

Analogs

36826798
36826797
36826800
36826799
268701

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(chloromethyl)phenyl]-[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone [4-(chloromethyl)phenyl]-[(1S,5R…

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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)	3.78	10.71	-9.43	0	2	0	20	305.849	2	↓ MOL2 SDF SMILES Flexibase

37833358

Analogs

36826798
36826797
36826800
36826799
268701

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(chloromethyl)phenyl]-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone [4-(chloromethyl)phenyl]-[(1R,5S…

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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)	3.78	10.68	-9.47	0	2	0	20	305.849	2	↓ MOL2 SDF SMILES Flexibase

37833363

Analogs

36826773
36826774
36826775
36826776
37391176

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(chloromethyl)phenyl]-[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone [3-(chloromethyl)phenyl]-[(1S,5R…

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Activity (Go SEA)

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)	3.75	10.7	-9.55	0	2	0	20	305.849	2	↓ MOL2 SDF SMILES Flexibase

37833364

Analogs

36826773
36826774
36826775
36826776
37391176

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(chloromethyl)phenyl]-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone [3-(chloromethyl)phenyl]-[(1R,5S…

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Activity (Go SEA)

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)	3.75	10.67	-9.95	0	2	0	20	305.849	2	↓ MOL2 SDF SMILES Flexibase

37839826

Analogs

37409650
37409649
37409648
37409647
35133666

Draw Identity 99% 90% 80% 70%

Popular Name: (2-aminophenyl)-[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone (2-aminophenyl)-[(1S,5R)-3,3,5-t…

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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)	2.63	7.54	-7.14	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

37839827

Analogs

37409650
37409649
37409648
37409647
35133666

Draw Identity 99% 90% 80% 70%

Popular Name: (2-aminophenyl)-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]methanone (2-aminophenyl)-[(1R,5S)-3,3,5-t…

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Activity (Go SEA)

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)	2.63	7.49	-7.16	2	3	0	46	272.392	1	↓ MOL2 SDF SMILES Flexibase

42032799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(methylamino)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone [2-(methylamino)phenyl]-[(1R,5S)…

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Activity (Go SEA)

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)	3.01	8.5	-7.51	1	3	0	32	286.419	2	↓ MOL2 SDF SMILES Flexibase

42032801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(methylamino)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone [2-(methylamino)phenyl]-[(1S,5R)…

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Activity (Go SEA)

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)	3.01	8.46	-7.53	1	3	0	32	286.419	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 92185
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 = 92185 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=92185&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": "92185"        

    });
</script>

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