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

6051083

Analogs

35809160
35809161

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-1-[(2,5-dimethyl-3-furyl)carbonyl]piperidine-3-carboxamide N-butyl-1-[(2,5-dimethyl-3-furyl…

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)	1.61	-0.29	-10.1	1	5	0	62	306.406	5	↓ MOL2 SDF SMILES Flexibase

6051091

Analogs

35809160
35809161

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-1-[(2,5-dimethyl-3-furyl)carbonyl]piperidine-3-carboxamide N-butyl-1-[(2,5-dimethyl-3-furyl…

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)	1.61	-0.22	-10.37	1	5	0	62	306.406	5	↓ MOL2 SDF SMILES Flexibase

22992668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[1-(furan-3-carbonyl)-4-piperidyl]-2-methyl-butanamide (2R)-N-[1-(furan-3-carbonyl)-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)	0.97	4.99	-16.84	1	5	0	63	278.352	4	↓ MOL2 SDF SMILES Flexibase

22992670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[1-(furan-3-carbonyl)-4-piperidyl]-2-methyl-butanamide (2S)-N-[1-(furan-3-carbonyl)-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)	0.97	4.97	-14.35	1	5	0	63	278.352	4	↓ MOL2 SDF SMILES Flexibase

36974843

Analogs

34465

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboxylic (2R)-1-(2,4,5-trimethylfuran-3-c…

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)	-0.64	8.65	-66.7	0	5	-1	74	264.301	2	↓ MOL2 SDF SMILES Flexibase

36974845

Analogs

34465

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboxylic (2S)-1-(2,4,5-trimethylfuran-3-c…

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)	-0.64	8.59	-67.02	0	5	-1	74	264.301	2	↓ MOL2 SDF SMILES Flexibase

56832744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-(furan-3-carbonyl)-4-piperidyl]-1-isopentyl-1-methyl-urea 3-[1-(furan-3-carbonyl)-4-piperi…

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)	2.13	6.75	-15.27	1	6	0	66	321.421	5	↓ MOL2 SDF SMILES Flexibase

58331047

Analogs

4513627
4513629

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-ethoxy-N-[1-(2-methylfuran-3-carbonyl)-4-piperidyl]propanamide (2S)-2-ethoxy-N-[1-(2-methylfura…

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)	0.29	5.52	-14.66	1	6	0	72	308.378	5	↓ MOL2 SDF SMILES Flexibase

58331049

Analogs

4513627
4513629

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-ethoxy-N-[1-(2-methylfuran-3-carbonyl)-4-piperidyl]propanamide (2R)-2-ethoxy-N-[1-(2-methylfura…

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)	0.29	5.47	-16.43	1	6	0	72	308.378	5	↓ MOL2 SDF SMILES Flexibase

61494130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxamide N,N-dimethyl-1-(2-methylfuran-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)	-0.25	5.24	-15.49	0	5	0	54	264.325	2	↓ MOL2 SDF SMILES Flexibase

62842006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylfuran-3-carbonyl)-4-methyl-piperidine-4-carboxylic 1-(2,5-dimethylfuran-3-carbonyl)…

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)	0.56	6.89	-50.05	0	5	-1	74	264.301	2	↓ MOL2 SDF SMILES Flexibase

62842060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic 4-methyl-1-(2-methylfuran-3-carb…

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)	0.34	6.15	-50.78	0	5	-1	74	250.274	2	↓ MOL2 SDF SMILES Flexibase

62842065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(furan-3-carbonyl)-4-methyl-piperidine-4-carboxylic 1-(furan-3-carbonyl)-4-methyl-pi…

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)	0.11	5.3	-50.67	0	5	-1	74	236.247	2	↓ MOL2 SDF SMILES Flexibase

62842485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-4-carboxylic 4-methyl-1-(2,4,5-trimethylfuran…

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)	0.93	7.65	-50.74	0	5	-1	74	278.328	2	↓ MOL2 SDF SMILES Flexibase

62844526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylfuran-3-carbonyl)-4-ethyl-piperidine-4-carboxylic 1-(2,5-dimethylfuran-3-carbonyl)…

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)	0.89	7.38	-49.31	0	5	-1	74	278.328	3	↓ MOL2 SDF SMILES Flexibase

62844579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(2-methylfuran-3-carbo…

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)	0.67	6.59	-50.36	0	5	-1	74	264.301	3	↓ MOL2 SDF SMILES Flexibase

62844584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(furan-3-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(furan-3-carbonyl)pipe…

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)	0.45	5.78	-49.9	0	5	-1	74	250.274	3	↓ MOL2 SDF SMILES Flexibase

62844797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(2,4,5-trimethylfuran-…

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)	1.27	8.13	-49.89	0	5	-1	74	292.355	3	↓ MOL2 SDF SMILES Flexibase

62844875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,5-dimethylfuran-3-carbonyl)-4-propyl-piperidine-4-carboxylic 1-(2,5-dimethylfuran-3-carbonyl)…

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)	1.45	8.14	-49.68	0	5	-1	74	292.355	4	↓ MOL2 SDF SMILES Flexibase

62844927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methylfuran-3-carbonyl)-4-propyl-piperidine-4-carboxylic 1-(2-methylfuran-3-carbonyl)-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)	1.23	7.36	-50.84	0	5	-1	74	278.328	4	↓ MOL2 SDF SMILES Flexibase

62844931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(furan-3-carbonyl)-4-propyl-piperidine-4-carboxylic 1-(furan-3-carbonyl)-4-propyl-pi…

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)	1.01	6.55	-50.28	0	5	-1	74	264.301	4	↓ MOL2 SDF SMILES Flexibase

62868114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-methyl-piperidine-3-carboxylic (3R)-1-(2,5-dimethylfuran-3-carb…

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)	0.56	7.36	-52.58	0	5	-1	74	264.301	2	↓ MOL2 SDF SMILES Flexibase

62868115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-methyl-piperidine-3-carboxylic (3S)-1-(2,5-dimethylfuran-3-carb…

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)	0.56	7.4	-52.17	0	5	-1	74	264.301	2	↓ MOL2 SDF SMILES Flexibase

62868218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(2-methylfuran-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)	0.34	6.57	-53.02	0	5	-1	74	250.274	2	↓ MOL2 SDF SMILES Flexibase

62868219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(2-methylfuran-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)	0.34	6.6	-52.74	0	5	-1	74	250.274	2	↓ MOL2 SDF SMILES Flexibase

62868228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(furan-3-carbonyl)-3-methyl-piperidine-3-carboxylic (3S)-1-(furan-3-carbonyl)-3-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)	0.11	5.75	-53.65	0	5	-1	74	236.247	2	↓ MOL2 SDF SMILES Flexibase

62868229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(furan-3-carbonyl)-3-methyl-piperidine-3-carboxylic (3R)-1-(furan-3-carbonyl)-3-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)	0.11	5.75	-44.88	0	5	-1	74	236.247	2	↓ MOL2 SDF SMILES Flexibase

62869038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(2,4,5-trimethyl…

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)	0.93	8.11	-53.39	0	5	-1	74	278.328	2	↓ MOL2 SDF SMILES Flexibase

62869039

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(2,4,5-trimethyl…

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)	0.93	8.14	-53.07	0	5	-1	74	278.328	2	↓ MOL2 SDF SMILES Flexibase

62869457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-ethyl-piperidine-3-carboxylic (3S)-1-(2,5-dimethylfuran-3-carb…

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)	0.89	7.87	-50.67	0	5	-1	74	278.328	3	↓ MOL2 SDF SMILES Flexibase

62869458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-ethyl-piperidine-3-carboxylic (3R)-1-(2,5-dimethylfuran-3-carb…

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)	0.89	7.87	-50.47	0	5	-1	74	278.328	3	↓ MOL2 SDF SMILES Flexibase

62869559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(2-methylfuran-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)	0.67	7.05	-51.23	0	5	-1	74	264.301	3	↓ MOL2 SDF SMILES Flexibase

62869560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(2-methylfuran-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)	0.67	7.05	-51.11	0	5	-1	74	264.301	3	↓ MOL2 SDF SMILES Flexibase

62869569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(furan-3-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(furan-3-carbonyl…

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)	0.45	6.21	-51.79	0	5	-1	74	250.274	3	↓ MOL2 SDF SMILES Flexibase

62869570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(furan-3-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(furan-3-carbonyl…

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)	0.45	6.2	-51.84	0	5	-1	74	250.274	3	↓ MOL2 SDF SMILES Flexibase

62869983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(2,4,5-trimethylf…

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)	1.27	8.58	-51.47	0	5	-1	74	292.355	3	↓ MOL2 SDF SMILES Flexibase

62869984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(2,4,5-trimethylf…

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)	1.27	8.6	-51.21	0	5	-1	74	292.355	3	↓ MOL2 SDF SMILES Flexibase

62870139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(2,5-dimethylfuran-3-carb…

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)	1.45	8.64	-51.31	0	5	-1	74	292.355	4	↓ MOL2 SDF SMILES Flexibase

62870140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(2,5-dimethylfuran-3-carb…

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)	1.45	8.62	-51.04	0	5	-1	74	292.355	4	↓ MOL2 SDF SMILES Flexibase

62870251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2-methylfuran-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(2-methylfuran-3-carbonyl…

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)	1.23	7.82	-51.89	0	5	-1	74	278.328	4	↓ MOL2 SDF SMILES Flexibase

62870252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2-methylfuran-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(2-methylfuran-3-carbonyl…

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)	1.23	7.8	-51.6	0	5	-1	74	278.328	4	↓ MOL2 SDF SMILES Flexibase

62870259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(furan-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(furan-3-carbonyl)-3-prop…

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)	1.01	6.97	-52.42	0	5	-1	74	264.301	4	↓ MOL2 SDF SMILES Flexibase

62870260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(furan-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(furan-3-carbonyl)-3-prop…

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)	1.01	6.95	-52.32	0	5	-1	74	264.301	4	↓ MOL2 SDF SMILES Flexibase

69718816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4S)-3-amino-4-methyl-1-piperidyl]-(2-methyl-3-furyl)methanone [(3S,4S)-3-amino-4-methyl-1-pipe…

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)	-0.19	2.98	-47.08	3	4	1	61	223.296	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	3.36	-7.4	2	4	0	59	222.288	1	↓ MOL2 SDF SMILES Flexibase

69718817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4R)-3-amino-4-methyl-1-piperidyl]-(2-methyl-3-furyl)methanone [(3S,4R)-3-amino-4-methyl-1-pipe…

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)	-0.19	3.21	-47.16	3	4	1	61	223.296	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	2.94	-8.39	2	4	0	59	222.288	1	↓ MOL2 SDF SMILES Flexibase

69718820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4S)-3-amino-4-methyl-1-piperidyl]-(2-methyl-3-furyl)methanone [(3R,4S)-3-amino-4-methyl-1-pipe…

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)	-0.19	3.22	-53.35	3	4	1	61	223.296	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	2.92	-7.67	2	4	0	59	222.288	1	↓ MOL2 SDF SMILES Flexibase

69718822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4R)-3-amino-4-methyl-1-piperidyl]-(2-methyl-3-furyl)methanone [(3R,4R)-3-amino-4-methyl-1-pipe…

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)	-0.19	3	-53.29	3	4	1	61	223.296	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	3.11	-8.16	2	4	0	59	222.288	1	↓ MOL2 SDF SMILES Flexibase

69719379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4R)-3-amino-4-methyl-1-piperidyl]-(3-furyl)methanone [(3R,4R)-3-amino-4-methyl-1-pipe…

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)	-0.41	2.14	-54.37	3	4	1	61	209.269	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	2.27	-8.48	2	4	0	59	208.261	1	↓ MOL2 SDF SMILES Flexibase

69719382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4S)-3-amino-4-methyl-1-piperidyl]-(3-furyl)methanone [(3R,4S)-3-amino-4-methyl-1-pipe…

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)	-0.41	2.36	-54.32	3	4	1	61	209.269	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	2.05	-8.02	2	4	0	59	208.261	1	↓ MOL2 SDF SMILES Flexibase

69719383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4R)-3-amino-4-methyl-1-piperidyl]-(3-furyl)methanone [(3S,4R)-3-amino-4-methyl-1-pipe…

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)	-0.41	2.36	-47.2	3	4	1	61	209.269	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	2.1	-8.79	2	4	0	59	208.261	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3140
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 = 3140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3140&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": "3140"        

    });
</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