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

53300262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-oxo-1-[(2,4,6-trimethylphenyl)methyl]piperidine-3-carboxylic (3R)-6-oxo-1-[(2,4,6-trimethylph…

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)	2.28	8.84	-41.82	0	4	-1	60	274.34	3	↓ MOL2 SDF SMILES Flexibase

53300264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6-oxo-1-[(2,4,6-trimethylphenyl)methyl]piperidine-3-carboxylic (3S)-6-oxo-1-[(2,4,6-trimethylph…

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)	2.28	8.73	-41.03	0	4	-1	60	274.34	3	↓ MOL2 SDF SMILES Flexibase

11813071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-acetamidoethyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (3R)-N-(2-acetamidoethyl)-6-oxo-…

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)	0.96	-1.37	-16.45	2	6	0	79	385.386	7	↓ MOL2 SDF SMILES Flexibase

11813072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-acetamidoethyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (3S)-N-(2-acetamidoethyl)-6-oxo-…

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)	0.96	-1.37	-18.72	2	6	0	79	385.386	7	↓ MOL2 SDF SMILES Flexibase

11815301

Analogs

11815302

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-N-isopropyl-6-oxo-piperidine-3-carboxamide (3R)-1-[(4-chlorophenyl)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)	1.91	-1.36	-11.47	1	5	0	61	352.862	6	↓ MOL2 SDF SMILES Flexibase

11815302

Analogs

11815301

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-N-isopropyl-6-oxo-piperidine-3-carboxamide (3S)-1-[(4-chlorophenyl)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)	1.91	-1.16	-10.18	1	5	0	61	352.862	6	↓ MOL2 SDF SMILES Flexibase

11816702

Analogs

11816703
11840227
11840229
12031634
12031638

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(ethyl-methyl-amino)methyl]-3-hydroxy-piperidin-2-one (3S)-1-[(3,4-difluorophenyl)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)	1.55	1.12	-38.98	2	4	1	45	313.368	5	↓ MOL2 SDF SMILES Flexibase

11816703

Analogs

11840227
11840229
12031634
12031638
12192711

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3,4-difluorophenyl)methyl]-3-[(ethyl-methyl-amino)methyl]-3-hydroxy-piperidin-2-one (3R)-1-[(3,4-difluorophenyl)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)	1.55	1.09	-34.07	2	4	1	45	313.368	5	↓ MOL2 SDF SMILES Flexibase

11818689

Analogs

11818690
15077381
15077383

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	1.92	4.16	-15.86	0	6	0	67	386.37	7	↓ MOL2 SDF SMILES Flexibase

11818690

Analogs

15077381
15077383
11818689

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	1.92	4.15	-17.12	0	6	0	67	386.37	7	↓ MOL2 SDF SMILES Flexibase

11838610

Analogs

11838612
11953069
11953074
11997389
11997393

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(2,2-dimethylpropylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxy-piperidin-2-one (3S)-3-[(2,2-dimethylpropylamino…

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)	2.19	-1.05	-41.97	3	4	1	57	323.432	6	↓ MOL2 SDF SMILES Flexibase

11838612

Analogs

11953069
11953074
11997389
11997393
11997608

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(2,2-dimethylpropylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxy-piperidin-2-one (3R)-3-[(2,2-dimethylpropylamino…

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)	2.19	-0.65	-36.03	3	4	1	57	323.432	6	↓ MOL2 SDF SMILES Flexibase

11840111

Analogs

11840113

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-allyl-1-[(3-fluorophenyl)methyl]-6-oxo-piperidine-3-carboxamide (3S)-N-allyl-1-[(3-fluorophenyl)…

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)	1.73	-0.1	-12.56	1	4	0	49	290.338	5	↓ MOL2 SDF SMILES Flexibase

11840113

Analogs

11840111

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-allyl-1-[(3-fluorophenyl)methyl]-6-oxo-piperidine-3-carboxamide (3R)-N-allyl-1-[(3-fluorophenyl)…

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)	1.73	-0.1	-12.51	1	4	0	49	290.338	5	↓ MOL2 SDF SMILES Flexibase

11840678

Analogs

11840680
39696344
39696345

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-6-oxo-piperidine-3-carboxamide (3R)-1-[(2-fluorophenyl)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)	1.58	-1.17	-15.3	1	4	0	49	324.421	6	↓ MOL2 SDF SMILES Flexibase

11840680

Analogs

39696344
39696345
39696368
39696369
11840678

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2-fluorophenyl)methyl]-N-(2-methylsulfanylethyl)-6-oxo-piperidine-3-carboxamide (3S)-1-[(2-fluorophenyl)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)	1.58	-1.14	-15.39	1	4	0	49	324.421	6	↓ MOL2 SDF SMILES Flexibase

11843031

Analogs

11843032
12710508
12710510

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-methoxyethyl)-N-methyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (3R)-N-(2-methoxyethyl)-N-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	2.7	-14.61	0	5	0	50	372.387	7	↓ MOL2 SDF SMILES Flexibase

11843032

Analogs

12710508
12710510
11843031

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-methoxyethyl)-N-methyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (3S)-N-(2-methoxyethyl)-N-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	2.36	-12.51	0	5	0	50	372.387	7	↓ MOL2 SDF SMILES Flexibase

11843462

Analogs

11843463

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-methoxy-2-methyl-propyl)-1-[(3-methoxyphenyl)methyl]-6-oxo-piperidine-3-carboxamide (3R)-N-(2-methoxy-2-methyl-propy…

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)	1.77	-1.11	-12.78	1	6	0	68	348.443	7	↓ MOL2 SDF SMILES Flexibase

11843463

Analogs

11843462

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-methoxy-2-methyl-propyl)-1-[(3-methoxyphenyl)methyl]-6-oxo-piperidine-3-carboxamide (3S)-N-(2-methoxy-2-methyl-propy…

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)	1.77	-1.11	-12.73	1	6	0	68	348.443	7	↓ MOL2 SDF SMILES Flexibase

11996873

Analogs

11996874
12049322
12049326
12572226
12572231

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(tert-butylamino)methyl]-3-hydroxy-1-(m-tolylmethyl)piperidin-2-one (3R)-3-[(tert-butylamino)methyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	-1.93	-37.78	3	4	1	57	305.442	5	↓ MOL2 SDF SMILES Flexibase

11996874

Analogs

12049322
12049326
12572226
12572231
20781314

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-(m-tolylmethyl)piperidin-2-one (3S)-3-[(tert-butylamino)methyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	-1.67	-30.56	3	4	1	57	305.442	5	↓ MOL2 SDF SMILES Flexibase

11999481

Analogs

11999484
12204524
12204526

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one (3S)-1-[(2,3-difluorophenyl)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)	1.75	-0.91	-41.72	3	4	1	57	325.379	6	↓ MOL2 SDF SMILES Flexibase

11999484

Analogs

12204524
12204526
11999481

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one (3R)-1-[(2,3-difluorophenyl)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)	1.75	-0.51	-37.45	3	4	1	57	325.379	6	↓ MOL2 SDF SMILES Flexibase

11999939

Analogs

11999944
12072680
12072683
12209289
12209293

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-hydroxy-3-[(isobutylamino)methyl]-1-(m-tolylmethyl)piperidin-2-one (3S)-3-hydroxy-3-[(isobutylamino…

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)	1.87	-1.75	-33.74	3	4	1	57	305.442	6	↓ MOL2 SDF SMILES Flexibase

11999944

Analogs

12072680
12072683
12209289
12209293
12574496

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-hydroxy-3-[(isobutylamino)methyl]-1-(m-tolylmethyl)piperidin-2-one (3R)-3-hydroxy-3-[(isobutylamino…

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)	1.87	-2.03	-39.65	3	4	1	57	305.442	6	↓ MOL2 SDF SMILES Flexibase

12003277

Analogs

12003281
12195153
12195159

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(methyl-(2-methylprop-2-enyl)amino)methyl]piperidin (3S)-1-[(3,4-difluorophenyl)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)	2.37	1.31	-36.19	2	4	1	45	339.406	6	↓ MOL2 SDF SMILES Flexibase

12003281

Analogs

12195153
12195159
12003277

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(methyl-(2-methylprop-2-enyl)amino)methyl]piperidin (3R)-1-[(3,4-difluorophenyl)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)	2.37	1.87	-34.62	2	4	1	45	339.406	6	↓ MOL2 SDF SMILES Flexibase

12005178

Analogs

11997608
11997611

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(isobutyl-methyl-amino)methyl]piperidin-2-one (3S)-1-[(4-fluorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	1.09	-37.07	2	4	1	45	323.432	6	↓ MOL2 SDF SMILES Flexibase

12005183

Analogs

11661754
11661755

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(isobutyl-methyl-amino)methyl]piperidin-2-one (3R)-1-[(4-fluorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	1.12	-29.13	2	4	1	45	323.432	6	↓ MOL2 SDF SMILES Flexibase

12023969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(2-methoxy-2-methyl-propyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-piperidine-3-carboxamide (3S)-N-(2-methoxy-2-methyl-propy…

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)	1.74	5.59	-11.9	1	6	0	68	348.443	7	↓ MOL2 SDF SMILES Flexibase

12023978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-methoxy-2-methyl-propyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-piperidine-3-carboxamide (3R)-N-(2-methoxy-2-methyl-propy…

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)	1.74	5.68	-11.49	1	6	0	68	348.443	7	↓ MOL2 SDF SMILES Flexibase

12026869

Analogs

12026874
59308292
59308294

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	0.90	1.08	-40.52	2	6	1	71	339.387	7	↓ MOL2 SDF SMILES Flexibase

12026874

Analogs

59308292
59308294
12026869

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	0.90	0.24	-37.33	2	6	1	71	339.387	7	↓ MOL2 SDF SMILES Flexibase

12028888

Analogs

12028891

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2-methoxyphenyl)methyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (3S)-1-[(2-methoxyphenyl)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)	1.88	0.8	-11.41	1	5	0	59	344.333	6	↓ MOL2 SDF SMILES Flexibase

12028891

Analogs

12028888

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2-methoxyphenyl)methyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (3R)-1-[(2-methoxyphenyl)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)	1.88	0.96	-11.18	1	5	0	59	344.333	6	↓ MOL2 SDF SMILES Flexibase

12031175

Analogs

12031177
12196062
12196070
11879526
11879527

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(isopropyl-methyl-amino)methyl]piperidin-2-one (3S)-1-[(2,3-difluorophenyl)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)	1.83	1.24	-28.07	2	4	1	45	327.395	5	↓ MOL2 SDF SMILES Flexibase

12031177

Analogs

12196062
12196070
12031175
11879526

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(isopropyl-methyl-amino)methyl]piperidin-2-one (3R)-1-[(2,3-difluorophenyl)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)	1.83	1.21	-28.13	2	4	1	45	327.395	5	↓ MOL2 SDF SMILES Flexibase

12031634

Analogs

12587254
12587262
11662482
11662483

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3,4-difluorophenyl)methyl]-3-(dimethylaminomethyl)-3-hydroxy-piperidin-2-one (3S)-1-[(3,4-difluorophenyl)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)	1.18	0.97	-40.27	2	4	1	45	299.341	4	↓ MOL2 SDF SMILES Flexibase

12031638

Analogs

12587254
12587262
11662482
11662483

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3,4-difluorophenyl)methyl]-3-(dimethylaminomethyl)-3-hydroxy-piperidin-2-one (3R)-1-[(3,4-difluorophenyl)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)	1.18	0.92	-35	2	4	1	45	299.341	4	↓ MOL2 SDF SMILES Flexibase

12209289

Analogs

12209293
12574496
12574501
12578264
12578271

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(diethylaminomethyl)-3-hydroxy-1-(m-tolylmethyl)piperidin-2-one (3S)-3-(diethylaminomethyl)-3-hy…

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	0.06	-35.07	2	4	1	45	305.442	6	↓ MOL2 SDF SMILES Flexibase

12209293

Analogs

11661785
11661786

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(diethylaminomethyl)-3-hydroxy-1-(m-tolylmethyl)piperidin-2-one (3R)-3-(diethylaminomethyl)-3-hy…

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	0.6	-27.08	2	4	1	45	305.442	6	↓ MOL2 SDF SMILES Flexibase

12210206

Analogs

12210211
12456639
12456642

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(methyl-(2-methylprop-2-enyl)amino)methyl]piperidin-2-o (3S)-1-[(4-fluorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	0.89	-31.56	2	4	1	45	321.416	6	↓ MOL2 SDF SMILES Flexibase

12210211

Analogs

12456639
12456642
12210206

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(methyl-(2-methylprop-2-enyl)amino)methyl]piperidin-2-o (3R)-1-[(4-fluorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	1.08	-36.42	2	4	1	45	321.416	6	↓ MOL2 SDF SMILES Flexibase

36964815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-amino-2-chloro-phenyl)methyl]piperidin-2-one 1-[(5-amino-2-chloro-phenyl)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)	1.65	4.84	-6.79	2	3	0	46	238.718	2	↓ MOL2 SDF SMILES Flexibase

36964913

Analogs

14330811

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-5-nitro-phenyl)methyl]piperidin-2-one 1-[(2-chloro-5-nitro-phenyl)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)	2.54	7.69	-10.66	0	5	0	66	268.7	3	↓ MOL2 SDF SMILES Flexibase

40546576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-benzyl-2-oxo-piperidine-4-carboxylic (4S)-1-benzyl-2-oxo-piperidine-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)	1.08	7.4	-47.24	0	4	-1	60	232.259	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	5.39	-10.57	1	4	0	58	233.267	3	↓ MOL2 SDF SMILES Flexibase

40546578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-benzyl-2-oxo-piperidine-4-carboxylic (4R)-1-benzyl-2-oxo-piperidine-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)	1.08	7.33	-46.75	0	4	-1	60	232.259	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	5.37	-11.02	1	4	0	58	233.267	3	↓ MOL2 SDF SMILES Flexibase

67433600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(3S)-3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxo-3-piperidyl]methylamino]ethyl]acetamide N-[2-[[(3S)-3-hydroxy-1-[(4-isop…

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)	0.98	4.79	-50.17	4	6	1	86	362.494	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	4.34	-14.79	3	6	0	82	361.486	8	↓ MOL2 SDF SMILES Flexibase

67433603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(3R)-3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxo-3-piperidyl]methylamino]ethyl]acetamide N-[2-[[(3R)-3-hydroxy-1-[(4-isop…

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)	0.98	4.8	-48.85	4	6	1	86	362.494	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	3.47	-12.76	3	6	0	82	361.486	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39158
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 = 39158 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39158&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": "39158"        

    });
</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