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

45618446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3-acetamidophenyl)methyl]-N4-pentyl-piperidine-1,4-dicarboxamide N1-[(3-acetamidophenyl)methyl]-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)	2.96	6.66	-18.75	3	7	0	91	388.512	8	↓ MOL2 SDF SMILES Flexibase

52880057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-2-phenyl-propanoic (2S)-2-[(4-methylpiperidine-1-ca…

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)	2.97	8.76	-59.51	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-methylpiperidine-1-carbonyl)amino]-2-phenyl-propanoic (2R)-2-[(4-methylpiperidine-1-ca…

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)	2.97	8.71	-60.33	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(2R)-2-methylpiperidine…

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)	3.06	8.61	-58.71	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2S)-2-methylpiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(2S)-2-methylpiperidine…

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)	3.06	8.57	-59.66	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(2R)-2-methylpiperidine…

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)	3.06	8.58	-59.61	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(2S)-2-methylpiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(2S)-2-methylpiperidine…

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)	3.06	8.57	-58.55	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3R)-3-methylpiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(3R)-3-methylpiperidine…

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)	2.97	8.76	-61.1	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3S)-3-methylpiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(3S)-3-methylpiperidine…

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)	2.97	8.76	-60.01	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(3R)-3-methylpiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(3R)-3-methylpiperidine…

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)	2.97	8.69	-59.59	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(3S)-3-methylpiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(3S)-3-methylpiperidine…

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)	2.97	8.71	-60.89	1	5	-1	72	289.355	3	↓ MOL2 SDF SMILES Flexibase

52880200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenyl-propanoic (2R)-2-[(4-hydroxypiperidine-1-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)	0.84	4.77	-59.54	2	6	-1	93	291.327	3	↓ MOL2 SDF SMILES Flexibase

52880202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-hydroxypiperidine-1-carbonyl)amino]-2-phenyl-propanoic (2S)-2-[(4-hydroxypiperidine-1-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)	0.84	4.82	-60.09	2	6	-1	93	291.327	3	↓ MOL2 SDF SMILES Flexibase

52880483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-aminopiperidine-1-carbonyl)amino]-2-phenyl-propanoic (2R)-2-[(4-aminopiperidine-1-car…

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)	1.08	5.33	-90.71	4	6	0	100	291.351	3	↓ MOL2 SDF SMILES Flexibase

52880485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-2-phenyl-propanoic (2S)-2-[(4-aminopiperidine-1-car…

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)	1.08	5.38	-92.12	4	6	0	100	291.351	3	↓ MOL2 SDF SMILES Flexibase

52880487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(3S)-3-aminopiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(3S)-3-aminopiperidine-…

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)	1.08	5.33	-90.48	4	6	0	100	291.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5	-58.44	3	6	-1	98	290.343	3	↓ MOL2 SDF SMILES Flexibase

52880489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3S)-3-aminopiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(3S)-3-aminopiperidine-…

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)	1.08	5.39	-81.74	4	6	0	100	291.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5.06	-59.34	3	6	-1	98	290.343	3	↓ MOL2 SDF SMILES Flexibase

52880491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(3R)-3-aminopiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(3R)-3-aminopiperidine-…

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)	1.08	5.34	-79.71	4	6	0	100	291.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5.02	-59.27	3	6	-1	98	290.343	3	↓ MOL2 SDF SMILES Flexibase

52880493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3R)-3-aminopiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(3R)-3-aminopiperidine-…

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)	1.08	5.4	-91.8	4	6	0	100	291.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5.08	-58.99	3	6	-1	98	290.343	3	↓ MOL2 SDF SMILES Flexibase

52880529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(3S)-3-hydroxypiperidin…

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)	1.58	4.74	-58.47	2	6	-1	93	291.327	3	↓ MOL2 SDF SMILES Flexibase

52880531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(3S)-3-hydroxypiperidin…

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)	1.58	4.8	-59.25	2	6	-1	93	291.327	3	↓ MOL2 SDF SMILES Flexibase

52880532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(3R)-3-hydroxypiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2R)-2-[[(3R)-3-hydroxypiperidin…

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)	1.58	4.76	-58.78	2	6	-1	93	291.327	3	↓ MOL2 SDF SMILES Flexibase

52880534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3R)-3-hydroxypiperidine-1-carbonyl]amino]-2-phenyl-propanoic (2S)-2-[[(3R)-3-hydroxypiperidin…

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)	1.58	4.82	-59	2	6	-1	93	291.327	3	↓ MOL2 SDF SMILES Flexibase

11818579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-4-[3-(2-methoxyethylamino)-3-oxo-propyl]piperidine-1-carboxamide N-benzyl-4-[3-(2-methoxyethylami…

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)	2.53	-3.65	-16.05	2	6	0	71	347.459	8	↓ MOL2 SDF SMILES Flexibase

53493197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxamide N1-[(3-chlorophenyl)methyl]piper…

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)	2.10	3.63	-13.46	3	5	0	75	295.77	3	↓ MOL2 SDF SMILES Flexibase

56781278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(3-chlorophenyl)methyl]-4-(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)	3.85	9.5	-43.42	2	4	1	37	324.876	5	↓ MOL2 SDF SMILES Flexibase

56782169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dichlorophenyl)methyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(2,4-dichlorophenyl)methyl]-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)	4.48	9.92	-42.45	2	4	1	37	359.321	5	↓ MOL2 SDF SMILES Flexibase

56792697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(1S)-1-(2,4-dichlorophenyl)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)	5.04	10.83	-45.37	2	4	1	37	373.348	5	↓ MOL2 SDF SMILES Flexibase

56792698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(1R)-1-(2,4-dichlorophenyl)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)	5.04	10.78	-45.33	2	4	1	37	373.348	5	↓ MOL2 SDF SMILES Flexibase

56795319

Analogs

25056940
25056933

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(1S)-1-(3,4-dichlorophenyl)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)	5.04	10.78	-46.57	2	4	1	37	373.348	5	↓ MOL2 SDF SMILES Flexibase

56795393

Analogs

26391871
26391875

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-bromophenyl)ethyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(1S)-1-(2-bromophenyl)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)	4.52	10.42	-47.93	2	4	1	37	383.354	5	↓ MOL2 SDF SMILES Flexibase

56795394

Analogs

26391871
26391875

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-bromophenyl)ethyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(1R)-1-(2-bromophenyl)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)	4.52	10.36	-45.62	2	4	1	37	383.354	5	↓ MOL2 SDF SMILES Flexibase

56810988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[(1S)…

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)	3.91	9.21	-47.59	2	5	1	46	352.474	6	↓ MOL2 SDF SMILES Flexibase

56810989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[(1R)…

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)	3.91	9.2	-48.67	2	5	1	46	352.474	6	↓ MOL2 SDF SMILES Flexibase

56812109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[(1S)-1-(4-methoxyphenyl)-2-methyl-propyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[(1S)…

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)	4.56	9.98	-42.82	2	5	1	46	362.538	7	↓ MOL2 SDF SMILES Flexibase

56812110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[(1R)-1-(4-methoxyphenyl)-2-methyl-propyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[(1R)…

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)	4.56	9.85	-43.01	2	5	1	46	362.538	7	↓ MOL2 SDF SMILES Flexibase

56812985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[[4-(diethylaminomethyl)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)	3.75	12.24	-90.38	3	5	2	41	376.589	9	↓ MOL2 SDF SMILES Flexibase

56813119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[[2-(diethylaminomethyl)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)	3.71	12.54	-81	3	5	2	41	376.589	9	↓ MOL2 SDF SMILES Flexibase

56844628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-(m-tolylmethyl)piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-(m-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)	3.62	9.63	-44.32	2	4	1	37	304.458	5	↓ MOL2 SDF SMILES Flexibase

56844693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[[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)	2.27	5.14	-53.05	3	7	1	83	383.538	7	↓ MOL2 SDF SMILES Flexibase

56844801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[(1S)…

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)	4.73	9.6	-45.91	2	5	1	46	388.454	7	↓ MOL2 SDF SMILES Flexibase

56844802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[(1R)…

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)	4.73	9.6	-46.92	2	5	1	46	388.454	7	↓ MOL2 SDF SMILES Flexibase

56846537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[[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)	4.16	9.68	-46.37	2	5	1	46	388.454	8	↓ MOL2 SDF SMILES Flexibase

56847391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[(4-propoxyphenyl)methyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[(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)	4.13	10	-45.26	2	5	1	46	348.511	8	↓ MOL2 SDF SMILES Flexibase

56847646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-butoxyphenyl)methyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(3-butoxyphenyl)methyl]-4-(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)	4.67	10.78	-45.52	2	5	1	46	362.538	9	↓ MOL2 SDF SMILES Flexibase

56848522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(difluoromethoxy)-4-methoxy-phenyl]methyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[[3-(difluoromethoxy)-4-methox…

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	8.48	-48.12	2	6	1	55	386.463	8	↓ MOL2 SDF SMILES Flexibase

56848868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-chlorophenyl)propyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(1S)-1-(3-chlorophenyl)propyl…

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)	4.01	10.75	-45.27	2	4	1	37	352.93	6	↓ MOL2 SDF SMILES Flexibase

56848869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-chlorophenyl)propyl]-4-(2-dimethylaminoethyl)piperidine-1-carboxamide N-[(1R)-1-(3-chlorophenyl)propyl…

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)	4.01	10.65	-46.45	2	4	1	37	352.93	6	↓ MOL2 SDF SMILES Flexibase

56849139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[(1R)-1-(4-isopropoxyphenyl)ethyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[(1R)…

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)	4.55	10.67	-46.91	2	5	1	46	362.538	7	↓ MOL2 SDF SMILES Flexibase

56849140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-dimethylaminoethyl)-N-[(1S)-1-(4-isopropoxyphenyl)ethyl]piperidine-1-carboxamide 4-(2-dimethylaminoethyl)-N-[(1S)…

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)	4.55	10.69	-44.68	2	5	1	46	362.538	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15543
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 = 15543 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15543&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": "15543"        

    });
</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