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

44824581

Analogs

39975973
40458930

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-N-ethyl-3-phenyl-N-(2-thienylmethyl)propanamide (2S)-2-cyano-N-ethyl-3-phenyl-N-…

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	10.09	-9.64	0	3	0	44	298.411	6	↓ MOL2 SDF SMILES Flexibase

44824582

Analogs

39975973
40458930

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-N-ethyl-3-phenyl-N-(2-thienylmethyl)propanamide (2R)-2-cyano-N-ethyl-3-phenyl-N-…

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	10.03	-9.93	0	3	0	44	298.411	6	↓ MOL2 SDF SMILES Flexibase

44824603

Analogs

49356073

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(5-chloro-2-thienyl)methyl]-2-cyano-N-methyl-3-phenyl-propanamide (2S)-N-[(5-chloro-2-thienyl)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)	3.72	9.93	-11.97	0	3	0	44	318.829	5	↓ MOL2 SDF SMILES Flexibase

44824604

Analogs

49356073

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(5-chloro-2-thienyl)methyl]-2-cyano-N-methyl-3-phenyl-propanamide (2R)-N-[(5-chloro-2-thienyl)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)	3.72	9.81	-7.65	0	3	0	44	318.829	5	↓ MOL2 SDF SMILES Flexibase

44825082

Analogs

46294175
46294176
46621224
48449015
48449018

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-2-cyano-3-phenyl-propanamide (2S)-N-[(1S)-1-(5-chloro-2-thien…

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)	4.04	8.77	-8.26	1	3	0	53	318.829	5	↓ MOL2 SDF SMILES Flexibase

44825083

Analogs

46294175
46294176
46621224
48449015
48449018

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-2-cyano-3-phenyl-propanamide (2S)-N-[(1R)-1-(5-chloro-2-thien…

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)	4.04	8.77	-7.89	1	3	0	53	318.829	5	↓ MOL2 SDF SMILES Flexibase

44825084

Analogs

46294175
46294176
46621224
48449015
48449018

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]-2-cyano-3-phenyl-propanamide (2R)-N-[(1S)-1-(5-chloro-2-thien…

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)	4.04	8.78	-7.88	1	3	0	53	318.829	5	↓ MOL2 SDF SMILES Flexibase

44825085

Analogs

46294175
46294176
46621224
48449015
48449018

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]-2-cyano-3-phenyl-propanamide (2R)-N-[(1R)-1-(5-chloro-2-thien…

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)	4.04	8.78	-8.25	1	3	0	53	318.829	5	↓ MOL2 SDF SMILES Flexibase

44825269

Analogs

48945026
48945027
48974149
48974151
48974153

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-propanamide (2S)-2-cyano-N-[(1R)-1-(5-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)	3.46	8.98	-8.07	1	3	0	53	298.411	5	↓ MOL2 SDF SMILES Flexibase

44825270

Analogs

48945026
48945027
48974149
48974151
48974153

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-propanamide (2S)-2-cyano-N-[(1S)-1-(5-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)	3.46	8.98	-8.53	1	3	0	53	298.411	5	↓ MOL2 SDF SMILES Flexibase

44825271

Analogs

48945026
48945027
48974149
48974151
48974153

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-propanamide (2R)-2-cyano-N-[(1R)-1-(5-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)	3.46	8.99	-8.53	1	3	0	53	298.411	5	↓ MOL2 SDF SMILES Flexibase

44825272

Analogs

48945026
48945027
48974149
48974151
48974153

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-propanamide (2R)-2-cyano-N-[(1S)-1-(5-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)	3.46	8.99	-8.08	1	3	0	53	298.411	5	↓ MOL2 SDF SMILES Flexibase

44825750

Analogs

24317107
24317119
24317114
24317110
37031195

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-3-phenyl-N-[(1S)-1-(2-thienyl)propyl]propanamide (2S)-2-cyano-3-phenyl-N-[(1S)-1-…

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)	3.74	8.76	-7.97	1	3	0	53	298.411	6	↓ MOL2 SDF SMILES Flexibase

44825751

Analogs

24317107
24317119
24317114
24317110
37031195

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-3-phenyl-N-[(1R)-1-(2-thienyl)propyl]propanamide (2S)-2-cyano-3-phenyl-N-[(1R)-1-…

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)	3.74	8.76	-7.63	1	3	0	53	298.411	6	↓ MOL2 SDF SMILES Flexibase

44825752

Analogs

24317107
24317119
24317114
24317110
37031195

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-3-phenyl-N-[(1S)-1-(2-thienyl)propyl]propanamide (2R)-2-cyano-3-phenyl-N-[(1S)-1-…

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)	3.74	8.77	-7.61	1	3	0	53	298.411	6	↓ MOL2 SDF SMILES Flexibase

44825753

Analogs

24317107
24317119
24317114
24317110
37031195

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-3-phenyl-N-[(1R)-1-(2-thienyl)propyl]propanamide (2R)-2-cyano-3-phenyl-N-[(1R)-1-…

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)	3.74	8.77	-7.97	1	3	0	53	298.411	6	↓ MOL2 SDF SMILES Flexibase

44826160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-N-methyl-3-phenyl-N-[(1S)-1-(2-thienyl)ethyl]propanamide (2S)-2-cyano-N-methyl-3-phenyl-N…

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)	3.48	9.53	-8.17	0	3	0	44	298.411	5	↓ MOL2 SDF SMILES Flexibase

44826161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyano-N-methyl-3-phenyl-N-[(1R)-1-(2-thienyl)ethyl]propanamide (2S)-2-cyano-N-methyl-3-phenyl-N…

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)	3.48	9.6	-10.77	0	3	0	44	298.411	5	↓ MOL2 SDF SMILES Flexibase

44826162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-N-methyl-3-phenyl-N-[(1S)-1-(2-thienyl)ethyl]propanamide (2R)-2-cyano-N-methyl-3-phenyl-N…

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)	3.48	9.47	-7.85	0	3	0	44	298.411	5	↓ MOL2 SDF SMILES Flexibase

44826163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyano-N-methyl-3-phenyl-N-[(1R)-1-(2-thienyl)ethyl]propanamide (2R)-2-cyano-N-methyl-3-phenyl-N…

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)	3.48	9.47	-9.25	0	3	0	44	298.411	5	↓ MOL2 SDF SMILES Flexibase

44826270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-bromo-2-thienyl)methyl]-2-cyano-N-methyl-3-phenyl-propanamide (2S)-N-[(4-bromo-2-thienyl)methy…

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)	3.66	9.92	-13.23	0	3	0	44	363.28	5	↓ MOL2 SDF SMILES Flexibase

44826271

Analogs

46255874
48069408
48069505
48069507
48327518

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-bromo-2-thienyl)methyl]-2-cyano-N-methyl-3-phenyl-propanamide (2R)-N-[(4-bromo-2-thienyl)methy…

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)	3.66	9.79	-8.68	0	3	0	44	363.28	5	↓ MOL2 SDF SMILES Flexibase

40333846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-[(5-chloro-2-thienyl)methyl]-N-ethyl-propanamide 3-(4-aminophenyl)-N-[(5-chloro-2…

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)	3.54	8.78	-6.99	2	3	0	46	322.861	6	↓ MOL2 SDF SMILES Flexibase

40333882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-[(5-chloro-2-thienyl)methyl]-N-methyl-propanamide 3-(4-aminophenyl)-N-[(5-chloro-2…

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)	3.16	7.86	-7.56	2	3	0	46	308.834	5	↓ MOL2 SDF SMILES Flexibase

40334041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-[(5-bromo-2-thienyl)methyl]-N-ethyl-propanamide 3-(4-aminophenyl)-N-[(5-bromo-2-…

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)	3.67	8.88	-7.04	2	3	0	46	367.312	6	↓ MOL2 SDF SMILES Flexibase

40335516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-[(5-bromo-2-thienyl)methyl]propanamide 3-(4-aminophenyl)-N-[(5-bromo-2-…

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)	3.05	5.84	-7.07	3	3	0	55	339.258	5	↓ MOL2 SDF SMILES Flexibase

53375864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-acetamido-3-(4-chlorophenyl)-N-methyl-N-[(1S)-1-(2-thienyl)ethyl]propanamide (3S)-3-acetamido-3-(4-chlorophen…

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)	2.29	9.01	-15.31	1	4	0	49	364.898	6	↓ MOL2 SDF SMILES Flexibase

53375868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-acetamido-3-(4-chlorophenyl)-N-methyl-N-[(1R)-1-(2-thienyl)ethyl]propanamide (3S)-3-acetamido-3-(4-chlorophen…

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)	2.29	9.03	-14.43	1	4	0	49	364.898	6	↓ MOL2 SDF SMILES Flexibase

53375871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-acetamido-3-(4-chlorophenyl)-N-methyl-N-[(1S)-1-(2-thienyl)ethyl]propanamide (3R)-3-acetamido-3-(4-chlorophen…

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)	2.29	9.11	-14.89	1	4	0	49	364.898	6	↓ MOL2 SDF SMILES Flexibase

53375876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-acetamido-3-(4-chlorophenyl)-N-methyl-N-[(1R)-1-(2-thienyl)ethyl]propanamide (3R)-3-acetamido-3-(4-chlorophen…

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)	2.29	9.07	-15.88	1	4	0	49	364.898	6	↓ MOL2 SDF SMILES Flexibase

57725837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-acetamido-3-(4-chlorophenyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]propanamide (3S)-3-acetamido-3-(4-chlorophen…

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)	2.11	9.18	-17.31	1	4	0	49	364.898	6	↓ MOL2 SDF SMILES Flexibase

57725840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-acetamido-3-(4-chlorophenyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]propanamide (3R)-3-acetamido-3-(4-chlorophen…

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)	2.11	9.12	-16.32	1	4	0	49	364.898	6	↓ MOL2 SDF SMILES Flexibase

55149794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(4-bromo-2-thienyl)methylamino]-4-oxo-2-phenyl-butanoic (2R)-4-[(4-bromo-2-thienyl)methy…

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)	3.04	9.04	-53.53	1	4	-1	69	367.244	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	7.17	-9.72	2	4	0	66	368.252	6	↓ MOL2 SDF SMILES Flexibase

55149796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4-bromo-2-thienyl)methylamino]-4-oxo-2-phenyl-butanoic (2S)-4-[(4-bromo-2-thienyl)methy…

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)	3.04	8.51	-55.28	1	4	-1	69	367.244	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	7.17	-9.64	2	4	0	66	368.252	6	↓ MOL2 SDF SMILES Flexibase

48790485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methoxyphenyl)-N-[(5-methyl-2-thienyl)methyl]propanamide 3-(3-methoxyphenyl)-N-[(5-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)	3.29	7.36	-8.45	1	3	0	38	289.4	6	↓ MOL2 SDF SMILES Flexibase

48790487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-methyl-2-thienyl)methyl]-3-(m-tolyl)propanamide N-[(5-methyl-2-thienyl)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)	3.69	8.73	-6.93	1	2	0	29	273.401	5	↓ MOL2 SDF SMILES Flexibase

48790604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,6-difluorophenyl)-N-[(5-methyl-2-thienyl)methyl]propanamide 3-(2,6-difluorophenyl)-N-[(5-met…

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	8.11	-8.52	1	2	0	29	295.354	5	↓ MOL2 SDF SMILES Flexibase

48790612

Analogs

31687129

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,3-dichlorophenyl)-N-[(5-methyl-2-thienyl)methyl]propanamide 3-(2,3-dichlorophenyl)-N-[(5-met…

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)	4.52	8.92	-8.23	1	2	0	29	328.264	5	↓ MOL2 SDF SMILES Flexibase

48790652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-bromophenyl)-N-[(5-methyl-2-thienyl)methyl]propanamide 3-(2-bromophenyl)-N-[(5-methyl-2…

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)	4.02	8.53	-7.28	1	2	0	29	338.27	5	↓ MOL2 SDF SMILES Flexibase

48793699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-3-(4-chlorophenyl)propanamide N-[(4-bromo-2-thienyl)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)	4.45	8.36	-6.73	1	2	0	29	358.688	5	↓ MOL2 SDF SMILES Flexibase

48793702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-3-(3-chloro-4-methyl-phenyl)propanamide N-[(4-bromo-2-thienyl)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)	4.83	8.94	-6.94	1	2	0	29	372.715	5	↓ MOL2 SDF SMILES Flexibase

48793706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-3-(2,4-dimethylphenyl)propanamide N-[(4-bromo-2-thienyl)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)	4.60	8.97	-6.53	1	2	0	29	352.297	5	↓ MOL2 SDF SMILES Flexibase

48793806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-3-(2,3-dichlorophenyl)propanamide N-[(4-bromo-2-thienyl)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)	5.04	8.66	-7.62	1	2	0	29	393.133	5	↓ MOL2 SDF SMILES Flexibase

48793843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-bromophenyl)-N-[(4-bromo-2-thienyl)methyl]propanamide 3-(2-bromophenyl)-N-[(4-bromo-2-…

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)	4.54	8.31	-6.69	1	2	0	29	403.139	5	↓ MOL2 SDF SMILES Flexibase

48945026

Analogs

21795866
21795870
37821984

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-propanamide N-[(1R)-1-(5-methyl-2-thienyl)et…

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)	3.82	8.88	-6.47	1	2	0	29	273.401	5	↓ MOL2 SDF SMILES Flexibase

48945027

Analogs

21795866
21795870
37821984

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-propanamide N-[(1S)-1-(5-methyl-2-thienyl)et…

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)	3.82	8.87	-6.46	1	2	0	29	273.401	5	↓ MOL2 SDF SMILES Flexibase

48974149

Analogs

21795866
21795870
44825269

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-butanamide (3R)-N-[(1R)-1-(5-methyl-2-thien…

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)	4.37	9.32	-6.1	1	2	0	29	287.428	5	↓ MOL2 SDF SMILES Flexibase

48974151

Analogs

44825269
44825270
44825271
44825272

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-butanamide (3R)-N-[(1S)-1-(5-methyl-2-thien…

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)	4.37	9.32	-6.07	1	2	0	29	287.428	5	↓ MOL2 SDF SMILES Flexibase

48974153

Analogs

21795866
21795870
44825269

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-butanamide (3S)-N-[(1R)-1-(5-methyl-2-thien…

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)	4.37	9.32	-6.07	1	2	0	29	287.428	5	↓ MOL2 SDF SMILES Flexibase

48974155

Analogs

21795866
21795870
44825269

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-3-phenyl-butanamide (3S)-N-[(1S)-1-(5-methyl-2-thien…

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)	4.37	9.32	-6.09	1	2	0	29	287.428	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9151
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 = 9151 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9151&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": "9151"        

    });
</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