ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

8009954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-fluorophenyl)-N-(4-methyl-3-sulfamoyl-phenyl)-4-oxo-butanamide 4-(4-fluorophenyl)-N-(4-methyl-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	3.61	-15.19	3	6	0	106	364.398	6	↓ MOL2 SDF SMILES Flexibase

8010112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-ethoxyphenyl)-N-(4-methyl-3-sulfamoyl-phenyl)-4-oxo-butanamide 4-(4-ethoxyphenyl)-N-(4-methyl-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	3.74	-19.87	3	7	0	116	390.461	8	↓ MOL2 SDF SMILES Flexibase

49916975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-difluorophenyl)-N-(2-fluorophenyl)-4-oxo-butanamide 4-(3,4-difluorophenyl)-N-(2-fluo…

Find On: PubMed — Wikipedia — Google

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)	3.18	8.06	-10.47	1	3	0	46	307.271	5	↓ MOL2 SDF SMILES Flexibase

49916976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-difluorophenyl)-N-(4-fluorophenyl)-4-oxo-butanamide 4-(3,4-difluorophenyl)-N-(4-fluo…

Find On: PubMed — Wikipedia — Google

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)	3.22	8	-11.5	1	3	0	46	307.271	5	↓ MOL2 SDF SMILES Flexibase

49916978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-difluorophenyl)-N-(3-fluorophenyl)-4-oxo-butanamide 4-(3,4-difluorophenyl)-N-(3-fluo…

Find On: PubMed — Wikipedia — Google

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)	3.20	8	-10.89	1	3	0	46	307.271	5	↓ MOL2 SDF SMILES Flexibase

53466082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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)	3.11	6.96	-12.21	2	6	0	85	340.379	8	↓ MOL2 SDF SMILES Flexibase

36139028

Analogs

30998566
30998586
31809072

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethylphenyl)-4-oxo-4-(p-tolyl)butanamide N-(2-ethylphenyl)-4-oxo-4-(p-tol…

Find On: PubMed — Wikipedia — Google

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)	4.12	10.16	-8.65	1	3	0	46	295.382	6	↓ MOL2 SDF SMILES Flexibase

36139033

Analogs

30996910
30996926
30996929

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethoxyphenyl)-4-oxo-4-(p-tolyl)butanamide N-(2-ethoxyphenyl)-4-oxo-4-(p-to…

Find On: PubMed — Wikipedia — Google

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)	3.64	8.85	-9.03	1	4	0	55	311.381	7	↓ MOL2 SDF SMILES Flexibase

36139039

Analogs

36226673

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethoxyphenyl)-4-oxo-4-(p-tolyl)butanamide N-(2,5-dimethoxyphenyl)-4-oxo-4-…

Find On: PubMed — Wikipedia — Google

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)	3.30	7.19	-11.6	1	5	0	65	327.38	7	↓ MOL2 SDF SMILES Flexibase

36139072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-difluorophenyl)-4-oxo-4-(p-tolyl)butanamide N-(2,6-difluorophenyl)-4-oxo-4-(…

Find On: PubMed — Wikipedia — Google

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)	3.49	8.72	-11.28	1	3	0	46	303.308	5	↓ MOL2 SDF SMILES Flexibase

20893812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dimethylphenyl)-N-(4-methyl-3-nitro-phenyl)-4-oxo-butanamide 4-(3,4-dimethylphenyl)-N-(4-meth…

Find On: PubMed — Wikipedia — Google

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)	3.97	9.93	-11.77	1	6	0	92	340.379	6	↓ MOL2 SDF SMILES Flexibase

12037969

Analogs

8024075

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-ethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxo-butanamide 4-(4-ethylphenyl)-N-(4-methylsul…

Find On: PubMed — Wikipedia — Google

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)	4.15	0.69	-9.37	1	3	0	46	327.449	7	↓ MOL2 SDF SMILES Flexibase

12040329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,5-dimethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxo-butanamide 4-(2,5-dimethylphenyl)-N-(4-meth…

Find On: PubMed — Wikipedia — Google

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)	4.06	0.8	-9.66	1	3	0	46	327.449	6	↓ MOL2 SDF SMILES Flexibase

36332731

Analogs

5066051
16483003

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-4-oxo-4-(4-pentoxyphenyl)butanamide N-(2-methoxyphenyl)-4-oxo-4-(4-p…

Find On: PubMed — Wikipedia — Google

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)	4.81	9.83	-9.65	1	5	0	65	369.461	11	↓ MOL2 SDF SMILES Flexibase

36338988

Analogs

16643424
31178725

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-diethoxyphenyl)-4-(2,5-dimethylphenyl)-4-oxo-butanamide N-(3,4-diethoxyphenyl)-4-(2,5-di…

Find On: PubMed — Wikipedia — Google

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)	4.03	10.2	-11.39	1	5	0	65	369.461	9	↓ MOL2 SDF SMILES Flexibase

22705262

Analogs

37104571

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,5-dimethylphenyl)-N-(2-methoxyphenyl)-4-oxo-butanamide 4-(2,5-dimethylphenyl)-N-(2-meth…

Find On: PubMed — Wikipedia — Google

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)	3.64	8.27	-9.4	1	4	0	55	311.381	6	↓ MOL2 SDF SMILES Flexibase

22705277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)-4-oxo-butanamide 4-(3,4-dimethylphenyl)-N-(2-meth…

Find On: PubMed — Wikipedia — Google

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)	3.64	8.56	-10.32	1	4	0	55	311.381	6	↓ MOL2 SDF SMILES Flexibase

13012949

Analogs

36738933

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-methyl-phenyl)-4-(4-ethylphenyl)-4-oxo-butanamide N-(4-bromo-2-methyl-phenyl)-4-(4…

Find On: PubMed — Wikipedia — Google

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)	4.91	10.7	-8.41	1	3	0	46	374.278	6	↓ MOL2 SDF SMILES Flexibase

23042782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromophenyl)-4-(4-ethylphenyl)-4-oxo-butanamide N-(3-bromophenyl)-4-(4-ethylphen…

Find On: PubMed — Wikipedia — Google

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)	4.50	9.84	-11.19	1	3	0	46	360.251	6	↓ MOL2 SDF SMILES Flexibase

37104571

Analogs

6454120
22705262
8242100

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,5-dimethylphenyl)-N-(2-hydroxyphenyl)-4-oxo-butanamide 4-(2,5-dimethylphenyl)-N-(2-hydr…

Find On: PubMed — Wikipedia — Google

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)	3.36	6.43	-8.81	2	4	0	66	297.354	5	↓ MOL2 SDF SMILES Flexibase

58532121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenyl)-N-[4-(ethylsulfonylamino)phenyl]-4-oxo-butanamide 4-(4-chlorophenyl)-N-[4-(ethylsu…

Find On: PubMed — Wikipedia — Google

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)	3.09	6.01	-49.59	1	6	-1	94	393.872	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	5.93	-16.18	2	6	0	92	394.88	8	↓ MOL2 SDF SMILES Flexibase

58565503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethoxy-4-methyl-phenyl)-4-oxo-4-(p-tolyl)butanamide N-(2-ethoxy-4-methyl-phenyl)-4-o…

Find On: PubMed — Wikipedia — Google

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)	4.06	9.52	-9.04	1	4	0	55	325.408	7	↓ MOL2 SDF SMILES Flexibase

61341681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(2-chlorophenyl)-4-(4-methoxyp…

Find On: PubMed — Wikipedia — Google

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)	3.49	7.77	-8.72	1	4	0	55	317.772	6	↓ MOL2 SDF SMILES Flexibase

61341684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methoxyphenyl)-N-(4-methyl-3-nitro-phenyl)-4-oxo-butanamide 4-(4-methoxyphenyl)-N-(4-methyl-…

Find On: PubMed — Wikipedia — Google

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)	3.20	8.47	-11.68	1	7	0	101	342.351	7	↓ MOL2 SDF SMILES Flexibase

61341686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methoxyphenyl)-N-(2-methyl-5-nitro-phenyl)-4-oxo-butanamide 4-(4-methoxyphenyl)-N-(2-methyl-…

Find On: PubMed — Wikipedia — Google

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)	3.20	8.74	-16.17	1	7	0	101	342.351	7	↓ MOL2 SDF SMILES Flexibase

61341885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(3,4-difluorophenyl)-4-(4-meth…

Find On: PubMed — Wikipedia — Google

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)	3.12	7.25	-12.89	1	4	0	55	319.307	6	↓ MOL2 SDF SMILES Flexibase

61341941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetamidophenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(3-acetamidophenyl)-4-(4-metho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	6.04	-15.66	2	6	0	85	340.379	7	↓ MOL2 SDF SMILES Flexibase

61342332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methoxy-5-methyl-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(4-chloro-2-methoxy-5-methyl-p…

Find On: PubMed — Wikipedia — Google

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)	3.90	7.66	-9.23	1	5	0	65	361.825	7	↓ MOL2 SDF SMILES Flexibase

61342362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(5-chloro-2-methyl-phenyl)-4-(…

Find On: PubMed — Wikipedia — Google

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)	3.92	8.54	-10.71	1	4	0	55	331.799	6	↓ MOL2 SDF SMILES Flexibase

61342756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluoro-2-methyl-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(4-fluoro-2-methyl-phenyl)-4-(…

Find On: PubMed — Wikipedia — Google

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)	3.40	8.09	-10.08	1	4	0	55	315.344	6	↓ MOL2 SDF SMILES Flexibase

61342897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-2-methyl-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(4-bromo-2-methyl-phenyl)-4-(4…

Find On: PubMed — Wikipedia — Google

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)	4.05	8.64	-9.5	1	4	0	55	376.25	6	↓ MOL2 SDF SMILES Flexibase

61367744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methoxyphenyl)-N-(4-methylsulfanylphenyl)-4-oxo-butanamide 4-(4-methoxyphenyl)-N-(4-methyls…

Find On: PubMed — Wikipedia — Google

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	8.15	-10.29	1	4	0	55	329.421	7	↓ MOL2 SDF SMILES Flexibase

61367934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methyl-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(4-chloro-2-methyl-phenyl)-4-(…

Find On: PubMed — Wikipedia — Google

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)	3.92	8.53	-9.54	1	4	0	55	331.799	6	↓ MOL2 SDF SMILES Flexibase

61367947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluoro-4-methyl-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(2-fluoro-4-methyl-phenyl)-4-(…

Find On: PubMed — Wikipedia — Google

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)	3.40	7.93	-9.01	1	4	0	55	315.344	6	↓ MOL2 SDF SMILES Flexibase

61368016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(difluoromethylsulfanyl)phenyl]-4-(4-methoxyphenyl)-4-oxo-butanamide N-[2-(difluoromethylsulfanyl)phe…

Find On: PubMed — Wikipedia — Google

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)	3.80	8.55	-10.55	1	4	0	55	365.401	8	↓ MOL2 SDF SMILES Flexibase

61374338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-2-[[4-(4-methoxyphenyl)-4-oxo-butanoyl]amino]benzamide N-isobutyl-2-[[4-(4-methoxypheny…

Find On: PubMed — Wikipedia — Google

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)	3.13	8.3	-12.96	2	6	0	85	382.46	9	↓ MOL2 SDF SMILES Flexibase

61374943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[[4-(4-methoxyphenyl)-4-oxo-butanoyl]amino]benzamide N-allyl-2-[[4-(4-methoxyphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	7.23	-12.54	2	6	0	85	366.417	9	↓ MOL2 SDF SMILES Flexibase

61397867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[[4-(4-methoxyphenyl)-4-oxo-butanoyl]amino]benzamide N-isopropyl-2-[[4-(4-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	7.6	-13.3	2	6	0	85	368.433	8	↓ MOL2 SDF SMILES Flexibase

61397907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-4-(4-methoxyphenyl)-4-oxo-butanamide N-[2-[[acetyl(ethyl)amino]methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	9.97	-12.39	1	6	0	76	382.46	9	↓ MOL2 SDF SMILES Flexibase

61411280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[[4-(4-methoxyphenyl)-4-oxo-butanoyl]amino]-N-methyl-benzamide 2-chloro-4-[[4-(4-methoxyphenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	5.94	-19.09	2	6	0	85	374.824	7	↓ MOL2 SDF SMILES Flexibase

61411775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-3,5-dichloro-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(4-amino-3,5-dichloro-phenyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.56	6.15	-9.51	3	5	0	81	367.232	6	↓ MOL2 SDF SMILES Flexibase

61412183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-bromo-2-methoxy-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(5-bromo-2-methoxy-phenyl)-4-(…

Find On: PubMed — Wikipedia — Google

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)	3.65	7.17	-10.27	1	5	0	65	392.249	7	↓ MOL2 SDF SMILES Flexibase

61428721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-cyano-2-isopropoxy-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(5-cyano-2-isopropoxy-phenyl)-…

Find On: PubMed — Wikipedia — Google

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)	3.34	8.49	-12.42	1	6	0	88	366.417	8	↓ MOL2 SDF SMILES Flexibase

61431118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyanophenyl)-4-(4-methoxyphenyl)-N-methyl-4-oxo-butanamide N-(3-cyanophenyl)-4-(4-methoxyph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	9.25	-13.4	0	5	0	70	322.364	6	↓ MOL2 SDF SMILES Flexibase

61432803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-methoxy-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(2-chloro-4-methoxy-phenyl)-4-…

Find On: PubMed — Wikipedia — Google

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)	3.52	7.06	-9.15	1	5	0	65	347.798	7	↓ MOL2 SDF SMILES Flexibase

61433787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-acetamido-5-chloro-phenyl)-4-(4-methoxyphenyl)-4-oxo-butanamide N-(2-acetamido-5-chloro-phenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	6.86	-14.8	2	6	0	85	374.824	7	↓ MOL2 SDF SMILES Flexibase

14228486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-bromophenyl)-N-[3-(dimethylsulfamoyl)-4-methoxy-phenyl]-4-oxo-butanamide 4-(4-bromophenyl)-N-[3-(dimethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	6.29	-19.4	1	7	0	93	469.357	8	↓ MOL2 SDF SMILES Flexibase

14240408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-bromophenyl)-N-(4-ethoxy-3-methoxy-phenyl)-4-oxo-butanamide 4-(4-bromophenyl)-N-(4-ethoxy-3-…

Find On: PubMed — Wikipedia — Google

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)	3.64	8.53	-11.58	1	5	0	65	406.276	8	↓ MOL2 SDF SMILES Flexibase

14240741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-(4-bromophenyl)-4-oxo-butanoyl]amino]-N-methyl-benzamide 3-[[4-(4-bromophenyl)-4-oxo-buta…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	6.69	-18.23	2	5	0	75	389.249	6	↓ MOL2 SDF SMILES Flexibase

14244063

Analogs

15411998
15578589
15592845
31808826
3327322

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-ethylphenyl)-4-oxo-N-(p-tolyl)butanamide 4-(4-ethylphenyl)-4-oxo-N-(p-tol…

Find On: PubMed — Wikipedia — Google

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)	4.17	9.91	-8.86	1	3	0	46	295.382	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5818
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 = 5818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5818&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": "5818"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations