ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36534263

Analogs

36534264
36534293
36534294
36572780
36572781

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(3-hydroxyphenyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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	6.66	-16.06	2	7	0	88	424.497	6	↓ MOL2 SDF SMILES Flexibase

36534264

Analogs

36534293
36534294
36572780
36572781
36572804

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(3-hydroxyphenyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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	6.67	-15.05	2	7	0	88	424.497	6	↓ MOL2 SDF SMILES Flexibase

36534273

Analogs

36534274
36534483
36534484
36572788
36572789

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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	6.66	-15.64	2	7	0	88	424.497	6	↓ MOL2 SDF SMILES Flexibase

36534274

Analogs

36534483
36534484
36572788
36572789
36572976

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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	6.68	-14.74	2	7	0	88	424.497	6	↓ MOL2 SDF SMILES Flexibase

36534283

Analogs

36534284
36572796
36572797
36588385
36588386

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(2,4-dimethylphenyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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	10.75	-12.62	1	6	0	68	436.552	6	↓ MOL2 SDF SMILES Flexibase

36534284

Analogs

36572796
36572797
36588385
36588386
36516074

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(2,4-dimethylphenyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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	10.87	-12.61	1	6	0	68	436.552	6	↓ MOL2 SDF SMILES Flexibase

36534293

Analogs

36534294
36534517
36534518
36572780
36572781

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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	8.81	-15.27	1	7	0	77	438.524	7	↓ MOL2 SDF SMILES Flexibase

36534294

Analogs

36534517
36534518
36572780
36572781
36572804

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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	8.82	-15.26	1	7	0	77	438.524	7	↓ MOL2 SDF SMILES Flexibase

36534315

Analogs

36534316
36572822
36572823
36516090
36516091

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(2,4,6-trihydroxyphenyl)acetam (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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	1.75	-14.3	4	9	0	129	456.495	6	↓ MOL2 SDF SMILES Flexibase

36534316

Analogs

36572822
36572823
36516090
36516091
36534315

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(2,4,6-trihydroxyphenyl)acetam (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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	3.59	-13.33	4	9	0	129	456.495	6	↓ MOL2 SDF SMILES Flexibase

36534323

Analogs

36534324
36572830
36572831

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-[4-(trifluoromethyl)phenyl]ace (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.85	10.53	-14.69	1	6	0	68	476.495	7	↓ MOL2 SDF SMILES Flexibase

36534324

Analogs

36572830
36572831
36534323

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-[4-(trifluoromethyl)phenyl]ace (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.85	10.53	-13.72	1	6	0	68	476.495	7	↓ MOL2 SDF SMILES Flexibase

36534333

Analogs

36534334
36572838
36572839
36588423
36588424

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(o-tolyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.35	10.12	-12.98	1	6	0	68	422.525	6	↓ MOL2 SDF SMILES Flexibase

36534334

Analogs

36572838
36572839
36588423
36588424
36516100

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(o-tolyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.35	10.02	-12.41	1	6	0	68	422.525	6	↓ MOL2 SDF SMILES Flexibase

36534343

Analogs

36534344
36572846
36572847
36516108
36516109

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(2-hydroxyphenyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	3.89	7.19	-16.18	2	7	0	88	424.497	6	↓ MOL2 SDF SMILES Flexibase

36534344

Analogs

36572846
36572847
36516108
36516109
36534343

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(2-hydroxyphenyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	3.89	6.62	-14.19	2	7	0	88	424.497	6	↓ MOL2 SDF SMILES Flexibase

36534391

Analogs

36534392
36534509
36534510
36572788
36572789

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-phenyl-acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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	9.52	-14.31	1	6	0	68	408.498	6	↓ MOL2 SDF SMILES Flexibase

36534392

Analogs

36572788
36572789
36572888
36572889
36572976

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-phenyl-acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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	9.53	-13.53	1	6	0	68	408.498	6	↓ MOL2 SDF SMILES Flexibase

36534399

Analogs

36534400
36572896
36572897
36588479
36588480

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-2-(2-chloro-5-nitro-phenyl)-N-cyclohexyl-acet (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.52	11.11	-15.92	1	9	0	114	487.94	7	↓ MOL2 SDF SMILES Flexibase

36534400

Analogs

36572896
36572897
36588479
36588480
36534399

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-2-(2-chloro-5-nitro-phenyl)-N-cyclohexyl-acet (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.52	10.53	-15.04	1	9	0	114	487.94	7	↓ MOL2 SDF SMILES Flexibase

36534427

Analogs

36534428
36572922
36572923

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(2,6-dichlorophenyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	5.21	11.19	-12.86	1	6	0	68	477.388	6	↓ MOL2 SDF SMILES Flexibase

36534428

Analogs

36572922
36572923
36534427

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(2,6-dichlorophenyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	5.21	10.78	-12.32	1	6	0	68	477.388	6	↓ MOL2 SDF SMILES Flexibase

36534435

Analogs

36534436
36572930
36572931
36578455
36588511

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	3.60	8.72	-17.15	1	8	0	86	468.55	8	↓ MOL2 SDF SMILES Flexibase

36534436

Analogs

36572930
36572931
36578455
36588511
36588512

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	3.60	8.73	-16.2	1	8	0	86	468.55	8	↓ MOL2 SDF SMILES Flexibase

36534443

Analogs

36534444
36572938
36572939
36588519
36588520

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-nitrophenyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	3.91	10.24	-17.35	1	9	0	114	453.495	7	↓ MOL2 SDF SMILES Flexibase

36534444

Analogs

36572938
36572939
36588519
36588520
36516182

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-nitrophenyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	3.91	10.25	-16.22	1	9	0	114	453.495	7	↓ MOL2 SDF SMILES Flexibase

36534483

Analogs

36534484
36572788
36572789
36572976
36572977

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.01	8.81	-15.19	1	7	0	77	438.524	7	↓ MOL2 SDF SMILES Flexibase

36534484

Analogs

36572788
36572789
36572976
36572977
36534273

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.01	8.83	-14.2	1	7	0	77	438.524	7	↓ MOL2 SDF SMILES Flexibase

36534491

Analogs

36534492
36572984
36572985
36516224
36516225

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-2-(4-chlorophenyl)-N-cyclohexyl-acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.63	10.04	-14.04	1	6	0	68	442.943	6	↓ MOL2 SDF SMILES Flexibase

36534492

Analogs

36572984
36572985
36516224
36516225
36534491

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-2-(4-chlorophenyl)-N-cyclohexyl-acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.63	10.05	-13.05	1	6	0	68	442.943	6	↓ MOL2 SDF SMILES Flexibase

36534499

Analogs

36534500
36572992
36572993
36588573
36588574

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-dimethylaminophenyl)acetami (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.05	9.94	-14.71	1	7	0	71	451.567	7	↓ MOL2 SDF SMILES Flexibase

36534500

Analogs

36572992
36572993
36588573
36588574
36516232

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-dimethylaminophenyl)acetami (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.05	10.08	-13.67	1	7	0	71	451.567	7	↓ MOL2 SDF SMILES Flexibase

36534509

Analogs

36534510
36572888
36572889
36573000
36573001

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(p-tolyl)acetamide (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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	10.19	-14.02	1	6	0	68	422.525	6	↓ MOL2 SDF SMILES Flexibase

36534510

Analogs

36572888
36572889
36573000
36573001
36516238

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(p-tolyl)acetamide (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	4.40	10.33	-13.02	1	6	0	68	422.525	6	↓ MOL2 SDF SMILES Flexibase

36534525

Analogs

36534526
36539881
36539882
36573008
36573009

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-hydroxy-3-methoxy-phenyl)ac (2S)-2-[[2-(1,3-benzodioxol-5-yl…

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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	6.65	-16.81	2	8	0	97	454.523	7	↓ MOL2 SDF SMILES Flexibase

36534526

Analogs

36573008
36573009
36573016
36573017
36578455

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methyl-amino]-N-cyclohexyl-2-(4-hydroxy-3-methoxy-phenyl)ac (2R)-2-[[2-(1,3-benzodioxol-5-yl…

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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)	3.29	6.66	-15.72	2	8	0	97	454.523	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 95168
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 = 95168 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=95168&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": "95168"        

    });
</script>

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