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ZINC Item

Suppliers, Protomers, & Similar Substances

52851176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methoxy-5-sulfamoyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-N…

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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)	1.80	2.4	-23.57	2	8	0	108	392.433	6	↓ MOL2 SDF SMILES Flexibase

36137162

Analogs

37801099

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-benzamide 2-amino-N-(1,3-benzodioxol-5-ylm…

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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)	1.63	5.13	-12.53	2	5	0	65	284.315	3	↓ MOL2 SDF SMILES Flexibase

36535049

Analogs

36535050
36584658
36584659
36586570
36589038

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-methyl-benzamide N-[(1R)-1-(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)	2.67	7.81	-15.99	1	6	0	68	368.433	5	↓ MOL2 SDF SMILES Flexibase

36535050

Analogs

36584658
36589038
36589039
36591302
36591303

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-methyl-benzamide N-[(1S)-1-(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)	2.67	7.1	-12.18	1	6	0	68	368.433	5	↓ MOL2 SDF SMILES Flexibase

36535055

Analogs

36535056
36584663
36584665
36586573
36586574

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-benzamide N-[(1R)-1-(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)	4.26	10.66	-15.16	1	6	0	68	424.541	7	↓ MOL2 SDF SMILES Flexibase

36535056

Analogs

36584663
36589044
36589045
36591306
36591307

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-benzamide N-[(1S)-1-(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)	4.26	10.26	-11.67	1	6	0	68	424.541	7	↓ MOL2 SDF SMILES Flexibase

36535057

Analogs

36535058
36584667
36584669
36586575
36586576

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-methyl-benzamide N-[(1R)-1-(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)	2.92	8.17	-16.93	1	6	0	68	368.433	7	↓ MOL2 SDF SMILES Flexibase

36535058

Analogs

36584667
36589046
36589047
36591308
36591309

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-methyl-benzamide N-[(1S)-1-(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)	2.92	7.32	-12.65	1	6	0	68	368.433	7	↓ MOL2 SDF SMILES Flexibase

36537750

Analogs

36537751
36591846
36591847

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-methyl-3-nitro-benzamide N-[(1R)-1-(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)	2.60	8.51	-19.78	1	9	0	114	413.43	6	↓ MOL2 SDF SMILES Flexibase

36537751

Analogs

36591846
36591847
36537750

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-methyl-3-nitro-benzamide N-[(1S)-1-(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)	2.60	7.79	-16.79	1	9	0	114	413.43	6	↓ MOL2 SDF SMILES Flexibase

36537754

Analogs

36537755
36591850
36591851

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-3-nitro-benz N-[(1R)-1-(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)	4.20	11.38	-19.37	1	9	0	114	469.538	8	↓ MOL2 SDF SMILES Flexibase

36537755

Analogs

36591850
36591851
36537754

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-3-nitro-benz N-[(1S)-1-(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)	4.20	10.95	-16.52	1	9	0	114	469.538	8	↓ MOL2 SDF SMILES Flexibase

36537756

Analogs

36537757
36591852
36591853

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-methyl-3-nitro-benzamide N-[(1R)-1-(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)	2.86	8.87	-20.75	1	9	0	114	413.43	8	↓ MOL2 SDF SMILES Flexibase

36537757

Analogs

36591852
36591853
36537756

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-methyl-3-nitro-benzamide N-[(1S)-1-(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)	2.86	8.02	-17.29	1	9	0	114	413.43	8	↓ MOL2 SDF SMILES Flexibase

36538986

Analogs

36538988
36593075
36593076

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-2-chloro-N-methyl-benzamide N-[(1R)-1-(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)	3.30	7.6	-11.74	1	6	0	68	402.878	5	↓ MOL2 SDF SMILES Flexibase

36538988

Analogs

36593075
36593076
36538986

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-2-chloro-N-methyl-benzamide N-[(1S)-1-(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)	3.30	7.59	-13.19	1	6	0	68	402.878	5	↓ MOL2 SDF SMILES Flexibase

36538993

Analogs

36538994
36577601
36577602
36593079
36593080

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-2-chloro-N-methyl-ben N-[(1R)-1-(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)	4.89	10.82	-10.35	1	6	0	68	458.986	7	↓ MOL2 SDF SMILES Flexibase

36538994

Analogs

36577601
36577602
36593079
36593080
36538993

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-2-chloro-N-methyl-ben N-[(1S)-1-(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)	4.89	10.82	-13.07	1	6	0	68	458.986	7	↓ MOL2 SDF SMILES Flexibase

36538995

Analogs

36538996
36593081
36593082

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-2-chloro-N-methyl-benzamide N-[(1R)-1-(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)	3.55	7.84	-12.26	1	6	0	68	402.878	7	↓ MOL2 SDF SMILES Flexibase

36538996

Analogs

36593081
36593082
36538995

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-2-chloro-N-methyl-benzamide N-[(1S)-1-(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)	3.55	7.82	-13.74	1	6	0	68	402.878	7	↓ MOL2 SDF SMILES Flexibase

36539287

Analogs

36539288
36593436
36593437

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-4-fluoro-N-methyl-benzamide N-[(1R)-1-(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)	2.83	7.88	-14.77	1	6	0	68	386.423	5	↓ MOL2 SDF SMILES Flexibase

36539288

Analogs

36593436
36593437
36539287

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-4-fluoro-N-methyl-benzamide N-[(1S)-1-(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)	2.83	7.16	-11.21	1	6	0	68	386.423	5	↓ MOL2 SDF SMILES Flexibase

36539293

Analogs

36539294
36593440
36593442

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-4-fluoro-N-methyl-ben N-[(1R)-1-(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)	4.43	10.73	-13.83	1	6	0	68	442.531	7	↓ MOL2 SDF SMILES Flexibase

36539294

Analogs

36593440
36593442
36539293

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-4-fluoro-N-methyl-ben N-[(1S)-1-(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)	4.43	10.33	-10.67	1	6	0	68	442.531	7	↓ MOL2 SDF SMILES Flexibase

36539295

Analogs

36539296
36593444
36593446

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-4-fluoro-N-methyl-benzamide N-[(1R)-1-(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)	3.08	8.24	-15.67	1	6	0	68	386.423	7	↓ MOL2 SDF SMILES Flexibase

36539296

Analogs

36593444
36593446
36539295

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-4-fluoro-N-methyl-benzamide N-[(1S)-1-(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)	3.08	7.4	-11.7	1	6	0	68	386.423	7	↓ MOL2 SDF SMILES Flexibase

36539579

Analogs

36539580
36593753
36593755

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-methyl-4-nitro-benzamide N-[(1R)-1-(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)	2.63	8.52	-16.24	1	9	0	114	413.43	6	↓ MOL2 SDF SMILES Flexibase

36539580

Analogs

36593753
36593755
36539579

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)-2-oxo-ethyl]-N-methyl-4-nitro-benzamide N-[(1S)-1-(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)	2.63	7.81	-13.11	1	9	0	114	413.43	6	↓ MOL2 SDF SMILES Flexibase

36539583

Analogs

36539584
36593758
36593759

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-4-nitro-benz N-[(1R)-1-(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)	4.22	11.38	-15.38	1	9	0	114	469.538	8	↓ MOL2 SDF SMILES Flexibase

36539584

Analogs

36593758
36593759
36539583

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-(1,1,3,3-tetramethylbutylamino)ethyl]-N-methyl-4-nitro-benz N-[(1S)-1-(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)	4.22	10.97	-12.44	1	9	0	114	469.538	8	↓ MOL2 SDF SMILES Flexibase

36539585

Analogs

36539586
36593760
36593761

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-methyl-4-nitro-benzamide N-[(1R)-1-(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)	2.88	8.88	-17.28	1	9	0	114	413.43	8	↓ MOL2 SDF SMILES Flexibase

36539586

Analogs

36593760
36593761
36539585

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)-2-(butylamino)-2-oxo-ethyl]-N-methyl-4-nitro-benzamide N-[(1S)-1-(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)	2.88	8.03	-13.6	1	9	0	114	413.43	8	↓ MOL2 SDF SMILES Flexibase

22665879

Analogs

7272425

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-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)	2.87	7.58	-9.54	0	4	0	39	303.745	3	↓ MOL2 SDF SMILES Flexibase

22665888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-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)	3.90	9.41	-10.94	0	4	0	39	325.408	4	↓ MOL2 SDF SMILES Flexibase

22665892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(trifluoromethyl)benzamide N-(1,3-benzodioxol-5-ylmethyl)-N…

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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	8.02	-14.15	0	4	0	39	337.297	4	↓ MOL2 SDF SMILES Flexibase

22665897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-4-iodo-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-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)	3.28	8.16	-9.31	0	4	0	39	395.196	3	↓ MOL2 SDF SMILES Flexibase

22665925

Analogs

7272470

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-3…

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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)	2.85	7.53	-16	0	4	0	39	303.745	3	↓ MOL2 SDF SMILES Flexibase

22665930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-methyl-2-nitro-benzamide N-(1,3-benzodioxol-5-ylmethyl)-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)	2.76	9.07	-18.77	0	7	0	85	348.742	4	↓ MOL2 SDF SMILES Flexibase

22665967

Analogs

32190674
58225864

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-N…

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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)	2.64	7.74	-11.4	0	4	0	39	283.327	3	↓ MOL2 SDF SMILES Flexibase

22665981

Analogs

60682989
6663818
6663889
7272457

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-N…

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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)	2.19	7.02	-14.77	0	4	0	39	269.3	3	↓ MOL2 SDF SMILES Flexibase

22665994

Analogs

32190674
7272520

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-3…

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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)	2.23	6.39	-13.83	0	5	0	48	299.326	4	↓ MOL2 SDF SMILES Flexibase

22666010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-4-isopropyl-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-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)	3.71	9.01	-10.24	0	4	0	39	311.381	4	↓ MOL2 SDF SMILES Flexibase

22666050

Analogs

34965265
7272545

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethyl-4-nitro-benzamide N-(1,3-benzodioxol-5-ylmethyl)-N…

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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	8.32	-12.95	0	7	0	85	328.324	4	↓ MOL2 SDF SMILES Flexibase

22666068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxy-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-3…

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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)	1.84	6.24	-17.95	0	6	0	57	329.352	5	↓ MOL2 SDF SMILES Flexibase

22666073

Analogs

7272563

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-3,4,5-trimethoxy-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-3…

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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)	1.82	6.25	-14.26	0	7	0	66	359.378	6	↓ MOL2 SDF SMILES Flexibase

22666078

Analogs

7272577

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-4-cyano-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-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)	1.95	7.41	-16.33	0	5	0	63	294.31	3	↓ MOL2 SDF SMILES Flexibase

22666095

Analogs

25917190

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.25	8.36	-15.78	0	9	0	111	372.333	6	↓ MOL2 SDF SMILES Flexibase

22666139

Analogs

7272655

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-methyl-3-nitro-benzamide N-(1,3-benzodioxol-5-ylmethyl)-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)	2.14	7.81	-25.02	0	8	0	94	344.323	5	↓ MOL2 SDF SMILES Flexibase

22666348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-4-isopropoxy-3-methoxy-N-methyl-benzamide N-(1,3-benzodioxol-5-ylmethyl)-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)	2.58	7.77	-14.25	0	6	0	57	357.406	6	↓ MOL2 SDF SMILES Flexibase

22666403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(methylsulfamoyl)benzamide N-(1,3-benzodioxol-5-ylmethyl)-N…

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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)	1.24	3.31	-20.65	1	7	0	85	362.407	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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