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ZINC Item

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33220545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-2-iodo-3-methyl-benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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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	9.64	-9.13	1	3	0	42	405.235	3	↓ MOL2 SDF SMILES Flexibase

33220546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-2-iodo-3-methyl-benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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	9.64	-9.12	1	3	0	42	405.235	3	↓ MOL2 SDF SMILES Flexibase

53371303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-N-propyl-4-(ureidomethyl)benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	3.14	7.11	-15.16	3	6	0	89	379.46	7	↓ MOL2 SDF SMILES Flexibase

12536069

Analogs

12536070
45574833
45574834

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-3-methanesulfonamido-N-methyl-benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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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	6.2	-15.83	1	6	0	80	372.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.3	-39.42	0	6	-1	82	371.438	5	↓ MOL2 SDF SMILES Flexibase

12536070

Analogs

45574833
45574834
12536069

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-3-methanesulfonamido-N-methyl-benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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	6	-21.91	1	6	0	80	372.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.08	-50.74	0	6	-1	82	371.438	5	↓ MOL2 SDF SMILES Flexibase

36866418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-2-[2-(dimethylamino)-2-oxo-ethyl]sulfanyl-benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	2.95	9.4	-18.64	1	5	0	63	382.485	6	↓ MOL2 SDF SMILES Flexibase

36866419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-2-[2-(dimethylamino)-2-oxo-ethyl]sulfanyl-benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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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)	2.95	9.4	-18.66	1	5	0	63	382.485	6	↓ MOL2 SDF SMILES Flexibase

23928119

Analogs

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Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-5-(2-methoxyethylsulfamoyl)-2-methyl-benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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	4.86	-14.25	2	7	0	98	416.499	8	↓ MOL2 SDF SMILES Flexibase

23928122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-5-(2-methoxyethylsulfamoyl)-2-methyl-benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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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	4.86	-14.17	2	7	0	98	416.499	8	↓ MOL2 SDF SMILES Flexibase

23928300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-2-dimethylamino-5-nitro-benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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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)	3.64	9.27	-10.22	1	7	0	91	353.378	5	↓ MOL2 SDF SMILES Flexibase

23928303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-2-dimethylamino-5-nitro-benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	3.64	9.27	-10.24	1	7	0	91	353.378	5	↓ MOL2 SDF SMILES Flexibase

57978342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-4-ethoxy-5-methoxy-2-nitro-benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	3.56	9.48	-13.23	1	8	0	107	384.388	7	↓ MOL2 SDF SMILES Flexibase

57978348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-4-ethoxy-5-methoxy-2-nitro-benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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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)	3.56	9.47	-14.06	1	8	0	107	384.388	7	↓ MOL2 SDF SMILES Flexibase

57995688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-2-chloro-5-(methylsulfamoyl)benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	3.33	4.67	-13.88	2	6	0	88	392.864	5	↓ MOL2 SDF SMILES Flexibase

57995691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-2-chloro-5-(methylsulfamoyl)benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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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)	3.33	4.67	-13.64	2	6	0	88	392.864	5	↓ MOL2 SDF SMILES Flexibase

57995697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-2-(methanesulfonamido)benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	2.84	5.03	-48.65	1	6	-1	90	357.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	5.04	-14.43	2	6	0	88	358.419	5	↓ MOL2 SDF SMILES Flexibase

57995698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-2-(methanesulfonamido)benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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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)	2.84	5.03	-48.68	1	6	-1	90	357.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	5.04	-14.31	2	6	0	88	358.419	5	↓ MOL2 SDF SMILES Flexibase

14245498

Analogs

14245499
37030671
37030672
37030673
37030674

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

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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)	3.65	7.95	-9.38	1	3	0	42	265.312	3	↓ MOL2 SDF SMILES Flexibase

14245499

Analogs

37030671
37030672
37030673
37030674
37841191

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	3.65	7.95	-9.38	1	3	0	42	265.312	3	↓ MOL2 SDF SMILES Flexibase

14245512

Analogs

14245513

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(1S)-1-(benzofuran-2-yl)ethyl]-3-methoxy-benzamide 4-allyloxy-N-[(1S)-1-(benzofuran…

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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)	3.94	8.71	-11.2	1	5	0	61	351.402	7	↓ MOL2 SDF SMILES Flexibase

14245513

Analogs

14245512

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyloxy-N-[(1R)-1-(benzofuran-2-yl)ethyl]-3-methoxy-benzamide 4-allyloxy-N-[(1R)-1-(benzofuran…

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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)	3.94	8.71	-11.23	1	5	0	61	351.402	7	↓ MOL2 SDF SMILES Flexibase

52528596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-amino-2-oxo-ethoxy)-N-[(1R)-1-(7-ethoxybenzofuran-2-yl)ethyl]benzamide 4-(2-amino-2-oxo-ethoxy)-N-[(1R)…

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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	5.62	-18.75	3	7	0	104	382.416	8	↓ MOL2 SDF SMILES Flexibase

52528597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-amino-2-oxo-ethoxy)-N-[(1S)-1-(7-ethoxybenzofuran-2-yl)ethyl]benzamide 4-(2-amino-2-oxo-ethoxy)-N-[(1S)…

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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	5.62	-18.79	3	7	0	104	382.416	8	↓ MOL2 SDF SMILES Flexibase

55604831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-N-ethyl-3,5-dinitro-benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	3.65	11.46	-8.68	0	9	0	125	383.36	6	↓ MOL2 SDF SMILES Flexibase

55604901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-N-ethyl-3,4,5-trimethoxy-benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	3.43	9.44	-13.26	0	6	0	61	383.444	7	↓ MOL2 SDF SMILES Flexibase

55605575

Analogs

46812560
46812562

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetamido-N-[(1S)-1-(benzofuran-2-yl)ethyl]-N-ethyl-4-methyl-benzamide 3-acetamido-N-[(1S)-1-(benzofura…

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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)	3.40	9.9	-19.85	1	5	0	63	364.445	5	↓ MOL2 SDF SMILES Flexibase

55605576

Analogs

46812560
46812562

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetamido-N-[(1R)-1-(benzofuran-2-yl)ethyl]-N-ethyl-4-methyl-benzamide 3-acetamido-N-[(1R)-1-(benzofura…

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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)	3.40	10.04	-21.33	1	5	0	63	364.445	5	↓ MOL2 SDF SMILES Flexibase

55606182

Analogs

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Popular Name: 5-acetamido-N-[(1R)-1-(benzofuran-2-yl)ethyl]-N-ethyl-2-fluoro-benzamide 5-acetamido-N-[(1R)-1-(benzofura…

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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)	3.11	9.28	-19.04	1	5	0	63	368.408	5	↓ MOL2 SDF SMILES Flexibase

69789285

Analogs

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Popular Name: N-[(1R)-2-methyl-1-(3-methylbenzofuran-2-yl)propyl]-4-(ureidomethyl)benzamide N-[(1R)-2-methyl-1-(3-methylbenz…

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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)	3.61	5.86	-13.22	4	6	0	97	379.46	6	↓ MOL2 SDF SMILES Flexibase

69789286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-methyl-1-(3-methylbenzofuran-2-yl)propyl]-4-(ureidomethyl)benzamide N-[(1S)-2-methyl-1-(3-methylbenz…

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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)	3.61	5.9	-13.25	4	6	0	97	379.46	6	↓ MOL2 SDF SMILES Flexibase

69789313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methyl-1-(3-methylbenzofuran-2-yl)propyl]-3-[[(S)-methylsulfinyl]methyl]benzamide N-[(1R)-2-methyl-1-(3-methylbenz…

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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)	3.72	9.25	-23.4	1	4	0	59	383.513	6	↓ MOL2 SDF SMILES Flexibase

69789314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-methyl-1-(3-methylbenzofuran-2-yl)propyl]-3-[[(S)-methylsulfinyl]methyl]benzamide N-[(1S)-2-methyl-1-(3-methylbenz…

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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)	3.72	9.27	-22.53	1	4	0	59	383.513	6	↓ MOL2 SDF SMILES Flexibase

69789315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methyl-1-(3-methylbenzofuran-2-yl)propyl]-3-[[(R)-methylsulfinyl]methyl]benzamide N-[(1R)-2-methyl-1-(3-methylbenz…

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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)	3.72	9.25	-15.26	1	4	0	59	383.513	6	↓ MOL2 SDF SMILES Flexibase

69789316

Analogs

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Popular Name: N-[(1S)-2-methyl-1-(3-methylbenzofuran-2-yl)propyl]-3-[[(R)-methylsulfinyl]methyl]benzamide N-[(1S)-2-methyl-1-(3-methylbenz…

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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)	3.72	9.27	-14.9	1	4	0	59	383.513	6	↓ MOL2 SDF SMILES Flexibase

67544940

Analogs

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Popular Name: N-[(1S)-1-(benzofuran-2-yl)ethyl]-5-methoxy-N-methyl-2-nitro-benzamide N-[(1S)-1-(benzofuran-2-yl)ethyl…

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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)	3.37	10.41	-17.42	0	7	0	89	354.362	5	↓ MOL2 SDF SMILES Flexibase

67544941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-5-methoxy-N-methyl-2-nitro-benzamide N-[(1R)-1-(benzofuran-2-yl)ethyl…

Find On: PubMed — Wikipedia — Google

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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)	3.37	10.34	-15.08	0	7	0	89	354.362	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12826
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 = 12826 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12826&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": "12826"        

    });
</script>

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