ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53307677

Analogs

4511938
4588846
4798633

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-3-nitro-benzamide 4-chloro-N-methyl-N-[2-[(5-methy…

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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)	1.47	6.87	-23.89	1	9	0	121	352.734	5	↓ MOL2 SDF SMILES Flexibase

53307747

Analogs

4345703
4345846
4345847

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-4-pentoxy-benzamide N-methyl-N-[2-[(5-methylisoxazol…

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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)	2.90	8.36	-17.46	1	7	0	85	359.426	9	↓ MOL2 SDF SMILES Flexibase

53307749

Analogs

4405967
4508555

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Popular Name: 2-chloro-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-5-nitro-benzamide 2-chloro-N-methyl-N-[2-[(5-methy…

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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)	1.47	6.97	-17.03	1	9	0	121	352.734	5	↓ MOL2 SDF SMILES Flexibase

53307783

Analogs

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Popular Name: 2-chloro-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-5-methylsulfanyl-benzamide 2-chloro-N-methyl-N-[2-[(5-methy…

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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)	1.94	7.28	-17.32	1	6	0	75	353.831	5	↓ MOL2 SDF SMILES Flexibase

53307936

Analogs

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Popular Name: 2-(difluoromethoxy)-3-methoxy-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]benzamide 2-(difluoromethoxy)-3-methoxy-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)	1.83	6.11	-22.74	1	8	0	94	369.324	7	↓ MOL2 SDF SMILES Flexibase

53308018

Analogs

6251107
4408551
4421578

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-3,5-bis(trifluoromethyl)benzamide N-methyl-N-[2-[(5-methylisoxazol…

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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)	2.62	7.79	-15.96	1	6	0	75	409.286	6	↓ MOL2 SDF SMILES Flexibase

53308216

Analogs

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Popular Name: 3-chloro-4-isopropoxy-5-methoxy-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]benzamide 3-chloro-4-isopropoxy-5-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)	2.09	7.39	-19.06	1	8	0	94	395.843	7	↓ MOL2 SDF SMILES Flexibase

53308548

Analogs

4345280
4375434
4405967

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-3-nitro-benzamide 4-bromo-N-methyl-N-[2-[(5-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)	1.60	6.94	-23.71	1	9	0	121	397.185	5	↓ MOL2 SDF SMILES Flexibase

53308698

Analogs

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Popular Name: 4-ethoxy-N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-3-nitro-benzamide 4-ethoxy-N-methyl-N-[2-[(5-methy…

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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)	1.23	7.47	-26.7	1	10	0	130	362.342	7	↓ MOL2 SDF SMILES Flexibase

53308914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]-5-methylsulfanyl-2-nitro-benzamide N-methyl-N-[2-[(5-methylisoxazol…

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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)	1.23	8.43	-23.85	1	9	0	121	364.383	6	↓ MOL2 SDF SMILES Flexibase

12028227

Analogs

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Popular Name: N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide N-[(1S)-2-methyl-1-[(5-methyliso…

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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)	1.87	6.43	-10.85	2	6	0	84	301.346	5	↓ MOL2 SDF SMILES Flexibase

12028228

Analogs

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Popular Name: 2-fluoro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 2-fluoro-N-[(1S)-2-methyl-1-[(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)	1.99	1.05	-12.25	2	6	0	84	319.336	5	↓ MOL2 SDF SMILES Flexibase

12028231

Analogs

4872506

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 3-fluoro-N-[(1S)-2-methyl-1-[(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)	2.01	1.19	-8.76	2	6	0	84	319.336	5	↓ MOL2 SDF SMILES Flexibase

12028235

Analogs

9995256

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 4-fluoro-N-[(1S)-2-methyl-1-[(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)	2.04	1.19	-8.69	2	6	0	84	319.336	5	↓ MOL2 SDF SMILES Flexibase

12028236

Analogs

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Popular Name: 2-bromo-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 2-bromo-N-[(1S)-2-methyl-1-[(5-m…

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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	-0.29	-9.98	2	6	0	84	380.242	5	↓ MOL2 SDF SMILES Flexibase

12028240

Analogs

16646177

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 3-bromo-N-[(1S)-2-methyl-1-[(5-m…

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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)	2.66	-0.31	-8.24	2	6	0	84	380.242	5	↓ MOL2 SDF SMILES Flexibase

12028243

Analogs

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Popular Name: 4-bromo-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 4-bromo-N-[(1S)-2-methyl-1-[(5-m…

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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)	2.68	-0.31	-8.24	2	6	0	84	380.242	5	↓ MOL2 SDF SMILES Flexibase

12028245

Analogs

33875729

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 2-methoxy-N-[(1S)-2-methyl-1-[(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)	2.43	1.04	-11.82	2	7	0	93	331.372	6	↓ MOL2 SDF SMILES Flexibase

12028248

Analogs

4920432

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 3-methoxy-N-[(1S)-2-methyl-1-[(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)	1.91	0.39	-11.29	2	7	0	93	331.372	6	↓ MOL2 SDF SMILES Flexibase

12028250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 4-methoxy-N-[(1S)-2-methyl-1-[(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)	1.93	0.52	-10.21	2	7	0	93	331.372	6	↓ MOL2 SDF SMILES Flexibase

12028254

Analogs

4588946

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dichloro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 3,4-dichloro-N-[(1S)-2-methyl-1-…

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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)	3.16	0.17	-9.11	2	6	0	84	370.236	5	↓ MOL2 SDF SMILES Flexibase

12028278

Analogs

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Popular Name: 2-chloro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 2-chloro-N-[(1S)-2-methyl-1-[(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)	2.50	0.26	-10.3	2	6	0	84	335.791	5	↓ MOL2 SDF SMILES Flexibase

12028280

Analogs

4588946

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 3-chloro-N-[(1S)-2-methyl-1-[(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)	2.53	0.3	-8.31	2	6	0	84	335.791	5	↓ MOL2 SDF SMILES Flexibase

12028281

Analogs

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Popular Name: 4-chloro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 4-chloro-N-[(1S)-2-methyl-1-[(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)	2.55	0.31	-8.35	2	6	0	84	335.791	5	↓ MOL2 SDF SMILES Flexibase

12028282

Analogs

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Popular Name: 2-chloro-6-fluoro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 2-chloro-6-fluoro-N-[(1S)-2-meth…

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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)	2.62	0.73	-11.14	2	6	0	84	353.781	5	↓ MOL2 SDF SMILES Flexibase

12028285

Analogs

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Popular Name: 3,4-difluoro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 3,4-difluoro-N-[(1S)-2-methyl-1-…

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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)	2.13	1.96	-10.57	2	6	0	84	337.326	5	↓ MOL2 SDF SMILES Flexibase

12028288

Analogs

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Popular Name: 2,3,4-trifluoro-N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]benzamide 2,3,4-trifluoro-N-[(1S)-2-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)	2.22	2.62	-13.62	2	6	0	84	355.316	5	↓ MOL2 SDF SMILES Flexibase

12028292

Analogs

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Popular Name: N-[(1S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]-4-(trifluoromethyl)benzamide N-[(1S)-2-methyl-1-[(5-methyliso…

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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	2.61	-8.81	2	6	0	84	369.343	6	↓ MOL2 SDF SMILES Flexibase

12028395

Analogs

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Popular Name: N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide N-[(1S)-3-methyl-1-[(5-methyliso…

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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)	2.40	6.87	-10.6	2	6	0	84	315.373	6	↓ MOL2 SDF SMILES Flexibase

12028396

Analogs

5096999
5097000

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Popular Name: 2-fluoro-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 2-fluoro-N-[(1S)-3-methyl-1-[(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)	2.52	1.1	-12.15	2	6	0	84	333.363	6	↓ MOL2 SDF SMILES Flexibase

12028399

Analogs

4457340

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Popular Name: 3-fluoro-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 3-fluoro-N-[(1S)-3-methyl-1-[(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)	2.54	1.17	-8.78	2	6	0	84	333.363	6	↓ MOL2 SDF SMILES Flexibase

12028400

Analogs

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Popular Name: 4-fluoro-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 4-fluoro-N-[(1S)-3-methyl-1-[(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)	2.57	1.62	-8.69	2	6	0	84	333.363	6	↓ MOL2 SDF SMILES Flexibase

12028402

Analogs

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Popular Name: 2-bromo-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 2-bromo-N-[(1S)-3-methyl-1-[(5-m…

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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)	3.17	-0.24	-9.91	2	6	0	84	394.269	6	↓ MOL2 SDF SMILES Flexibase

12028404

Analogs

16646177
4955438

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 3-bromo-N-[(1S)-3-methyl-1-[(5-m…

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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)	3.19	-0.33	-8.31	2	6	0	84	394.269	6	↓ MOL2 SDF SMILES Flexibase

12028406

Analogs

4562465

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 4-bromo-N-[(1S)-3-methyl-1-[(5-m…

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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)	3.21	0.13	-8.3	2	6	0	84	394.269	6	↓ MOL2 SDF SMILES Flexibase

12028408

Analogs

5095618

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Popular Name: 2-chloro-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 2-chloro-N-[(1S)-3-methyl-1-[(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)	3.03	0.31	-10.23	2	6	0	84	349.818	6	↓ MOL2 SDF SMILES Flexibase

12028411

Analogs

16646159
16646160
4423164

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 3-chloro-N-[(1S)-3-methyl-1-[(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	0.28	-8.38	2	6	0	84	349.818	6	↓ MOL2 SDF SMILES Flexibase

12028412

Analogs

16646129
4874284

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 4-chloro-N-[(1S)-3-methyl-1-[(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)	3.08	0.74	-8.4	2	6	0	84	349.818	6	↓ MOL2 SDF SMILES Flexibase

12028414

Analogs

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Popular Name: 2-chloro-6-fluoro-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 2-chloro-6-fluoro-N-[(1S)-3-meth…

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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)	3.15	0.66	-11.22	2	6	0	84	367.808	6	↓ MOL2 SDF SMILES Flexibase

12028416

Analogs

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Popular Name: 3,4-difluoro-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 3,4-difluoro-N-[(1S)-3-methyl-1-…

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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)	2.66	2.36	-10.37	2	6	0	84	351.353	6	↓ MOL2 SDF SMILES Flexibase

12028419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,4-trifluoro-N-[(1S)-3-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 2,3,4-trifluoro-N-[(1S)-3-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)	2.75	2.56	-13.51	2	6	0	84	369.343	6	↓ MOL2 SDF SMILES Flexibase

12028530

Analogs

12028532

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide N-[(1S,2R)-2-methyl-1-[(5-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)	2.38	7.05	-10.34	2	6	0	84	315.373	6	↓ MOL2 SDF SMILES Flexibase

12028532

Analogs

12028530

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Popular Name: N-[(1S,2S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide N-[(1S,2S)-2-methyl-1-[(5-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)	2.38	7.03	-10.63	2	6	0	84	315.373	6	↓ MOL2 SDF SMILES Flexibase

12028535

Analogs

12028537

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[(1S,2R)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 2-fluoro-N-[(1S,2R)-2-methyl-1-[…

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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)	2.49	1.37	-11.57	2	6	0	84	333.363	6	↓ MOL2 SDF SMILES Flexibase

12028537

Analogs

12028535

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[(1S,2S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 2-fluoro-N-[(1S,2S)-2-methyl-1-[…

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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)	2.49	1.28	-12.3	2	6	0	84	333.363	6	↓ MOL2 SDF SMILES Flexibase

12028541

Analogs

12028543
4586711
4872506

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[(1S,2R)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 3-fluoro-N-[(1S,2R)-2-methyl-1-[…

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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)	2.52	1.66	-8.83	2	6	0	84	333.363	6	↓ MOL2 SDF SMILES Flexibase

12028543

Analogs

4586711
4872506
12028541

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[(1S,2S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 3-fluoro-N-[(1S,2S)-2-methyl-1-[…

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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)	2.52	1.52	-8.77	2	6	0	84	333.363	6	↓ MOL2 SDF SMILES Flexibase

12028546

Analogs

12028549

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[(1S,2R)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 4-fluoro-N-[(1S,2R)-2-methyl-1-[…

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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)	2.54	1.42	-8.2	2	6	0	84	333.363	6	↓ MOL2 SDF SMILES Flexibase

12028549

Analogs

12028546

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[(1S,2S)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 4-fluoro-N-[(1S,2S)-2-methyl-1-[…

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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)	2.54	1.57	-8.72	2	6	0	84	333.363	6	↓ MOL2 SDF SMILES Flexibase

12028553

Analogs

12028555

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-[(1S,2R)-2-methyl-1-[(5-methylisoxazol-3-yl)carbamoyl]butyl]benzamide 2-bromo-N-[(1S,2R)-2-methyl-1-[(…

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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	0.03	-9.37	2	6	0	84	394.269	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39475
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 = 39475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "39475"        

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