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

54645844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,3-diphenyl-2-[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanamide (2S)-N,3-diphenyl-2-[(1S,5R)-1,8…

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)	3.99	12.37	-14.33	1	5	0	66	404.51	5	↓ MOL2 SDF SMILES Flexibase

54645846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,3-diphenyl-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanamide (2S)-N,3-diphenyl-2-[(1R,5S)-1,8…

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)	3.99	12.48	-14.27	1	5	0	66	404.51	5	↓ MOL2 SDF SMILES Flexibase

54645848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(o-tolyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propana (2R)-N-(o-tolyl)-3-phenyl-2-[(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)	4.39	13.47	-14.02	1	5	0	66	418.537	5	↓ MOL2 SDF SMILES Flexibase

54645850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(o-tolyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propana (2S)-N-(o-tolyl)-3-phenyl-2-[(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)	4.39	13.54	-14.14	1	5	0	66	418.537	5	↓ MOL2 SDF SMILES Flexibase

54645851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(m-tolyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propana (2R)-N-(m-tolyl)-3-phenyl-2-[(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)	4.41	13.27	-14.04	1	5	0	66	418.537	5	↓ MOL2 SDF SMILES Flexibase

54645853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(m-tolyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propana (2S)-N-(m-tolyl)-3-phenyl-2-[(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)	4.41	13.34	-14.18	1	5	0	66	418.537	5	↓ MOL2 SDF SMILES Flexibase

54645855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-phenyl-N-(p-tolyl)-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propana (2R)-3-phenyl-N-(p-tolyl)-2-[(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)	4.43	13.27	-14.13	1	5	0	66	418.537	5	↓ MOL2 SDF SMILES Flexibase

54645857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-phenyl-N-(p-tolyl)-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propana (2S)-3-phenyl-N-(p-tolyl)-2-[(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)	4.43	13.34	-14.22	1	5	0	66	418.537	5	↓ MOL2 SDF SMILES Flexibase

54645858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,3-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2R)-N-(2,3-dimethylphenyl)-3-ph…

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)	4.79	14	-14.04	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,3-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2S)-N-(2,3-dimethylphenyl)-3-ph…

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)	4.79	14.05	-14.32	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,4-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2R)-N-(2,4-dimethylphenyl)-3-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	14.13	-14.11	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,4-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2S)-N-(2,4-dimethylphenyl)-3-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	14.2	-14.2	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,5-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2R)-N-(2,5-dimethylphenyl)-3-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	14.11	-14	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,5-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2S)-N-(2,5-dimethylphenyl)-3-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	14.16	-14.25	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,6-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2R)-N-(2,6-dimethylphenyl)-3-ph…

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	14.05	-13.36	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,6-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2S)-N-(2,6-dimethylphenyl)-3-ph…

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	14.6	-13.9	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3,4-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2R)-N-(3,4-dimethylphenyl)-3-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	13.85	-14.27	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3,4-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2S)-N-(3,4-dimethylphenyl)-3-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	14.03	-14.5	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3,5-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2R)-N-(3,5-dimethylphenyl)-3-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	13.95	-14.23	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3,5-dimethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3 (2S)-N-(3,5-dimethylphenyl)-3-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.81	14	-14.34	1	5	0	66	432.564	5	↓ MOL2 SDF SMILES Flexibase

54645882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-ethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]p (2R)-N-(2-ethylphenyl)-3-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)	4.85	14.25	-13.57	1	5	0	66	432.564	6	↓ MOL2 SDF SMILES Flexibase

54645884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-ethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]p (2S)-N-(2-ethylphenyl)-3-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)	4.85	14.31	-13.66	1	5	0	66	432.564	6	↓ MOL2 SDF SMILES Flexibase

54645886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-ethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]p (2R)-N-(4-ethylphenyl)-3-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)	4.90	14.06	-13.96	1	5	0	66	432.564	6	↓ MOL2 SDF SMILES Flexibase

54645888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-ethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]p (2S)-N-(4-ethylphenyl)-3-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)	4.90	14.24	-14.19	1	5	0	66	432.564	6	↓ MOL2 SDF SMILES Flexibase

54645889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-isopropylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3- (2R)-N-(2-isopropylphenyl)-3-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.98	14.75	-13.59	1	5	0	66	446.591	6	↓ MOL2 SDF SMILES Flexibase

54645891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-isopropylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3- (2S)-N-(2-isopropylphenyl)-3-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.98	14.91	-13.34	1	5	0	66	446.591	6	↓ MOL2 SDF SMILES Flexibase

54645894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-isopropylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3- (2R)-N-(4-isopropylphenyl)-3-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.50	14.52	-13.81	1	5	0	66	446.591	6	↓ MOL2 SDF SMILES Flexibase

54645895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-isopropylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3- (2S)-N-(4-isopropylphenyl)-3-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.50	14.58	-13.93	1	5	0	66	446.591	6	↓ MOL2 SDF SMILES Flexibase

54645897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-butylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]p (2R)-N-(4-butylphenyl)-3-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)	5.85	15.6	-13.75	1	5	0	66	460.618	8	↓ MOL2 SDF SMILES Flexibase

54645899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-butylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]p (2S)-N-(4-butylphenyl)-3-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)	5.85	15.66	-13.92	1	5	0	66	460.618	8	↓ MOL2 SDF SMILES Flexibase

54645901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-ethyl-6-methyl-phenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]oc (2R)-N-(2-ethyl-6-methyl-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)	4.32	14.8	-12.4	1	5	0	66	446.591	6	↓ MOL2 SDF SMILES Flexibase

54645903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-ethyl-6-methyl-phenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]oc (2S)-N-(2-ethyl-6-methyl-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)	4.32	15.24	-13.21	1	5	0	66	446.591	6	↓ MOL2 SDF SMILES Flexibase

54645905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]-N-(2,4,6-trimethyl (2R)-3-phenyl-2-[(1S,5R)-5,8,8-t…

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)	4.25	14.91	-13.49	1	5	0	66	446.591	5	↓ MOL2 SDF SMILES Flexibase

54645907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]-N-(2,4,6-trimethyl (2S)-3-phenyl-2-[(1S,5R)-5,8,8-t…

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)	4.25	14.94	-13.49	1	5	0	66	446.591	5	↓ MOL2 SDF SMILES Flexibase

54645908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,6-diisopropylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octa (2R)-N-(2,6-diisopropylphenyl)-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.03	16.54	-12.25	1	5	0	66	488.672	7	↓ MOL2 SDF SMILES Flexibase

54645911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,6-diisopropylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octa (2S)-N-(2,6-diisopropylphenyl)-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.03	16.69	-12.02	1	5	0	66	488.672	7	↓ MOL2 SDF SMILES Flexibase

54645912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-isopropyl-6-methyl-phenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2. (2R)-N-(2-isopropyl-6-methyl-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	15.63	-13.28	1	5	0	66	460.618	6	↓ MOL2 SDF SMILES Flexibase

54645914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-isopropyl-6-methyl-phenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2. (2S)-N-(2-isopropyl-6-methyl-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	15.77	-12.98	1	5	0	66	460.618	6	↓ MOL2 SDF SMILES Flexibase

54645916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,6-diethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3- (2R)-N-(2,6-diethylphenyl)-3-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	15.76	-13.41	1	5	0	66	460.618	7	↓ MOL2 SDF SMILES Flexibase

54645918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,6-diethylphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3- (2S)-N-(2,6-diethylphenyl)-3-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	15.94	-13.32	1	5	0	66	460.618	7	↓ MOL2 SDF SMILES Flexibase

54645920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-methoxyphenyl)-3-phenyl-2-[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl (2S)-N-(2-methoxyphenyl)-3-pheny…

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)	4.00	11.84	-14.31	1	6	0	76	434.536	6	↓ MOL2 SDF SMILES Flexibase

54645922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-methoxyphenyl)-3-phenyl-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl (2S)-N-(2-methoxyphenyl)-3-pheny…

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)	4.00	11.88	-14.59	1	6	0	76	434.536	6	↓ MOL2 SDF SMILES Flexibase

54645924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-methoxyphenyl)-3-phenyl-2-[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl (2S)-N-(3-methoxyphenyl)-3-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	11.67	-14.59	1	6	0	76	434.536	6	↓ MOL2 SDF SMILES Flexibase

54645926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-methoxyphenyl)-3-phenyl-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl (2S)-N-(3-methoxyphenyl)-3-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	11.78	-17.31	1	6	0	76	434.536	6	↓ MOL2 SDF SMILES Flexibase

54645928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-methoxyphenyl)-3-phenyl-2-[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl (2S)-N-(4-methoxyphenyl)-3-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	11.66	-15.49	1	6	0	76	434.536	6	↓ MOL2 SDF SMILES Flexibase

54645930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-methoxyphenyl)-3-phenyl-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl (2S)-N-(4-methoxyphenyl)-3-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	11.77	-14.94	1	6	0	76	434.536	6	↓ MOL2 SDF SMILES Flexibase

54645932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-ethoxyphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl] (2R)-N-(2-ethoxyphenyl)-3-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)	4.37	12.94	-13.93	1	6	0	76	448.563	7	↓ MOL2 SDF SMILES Flexibase

54645934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-ethoxyphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl] (2S)-N-(2-ethoxyphenyl)-3-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)	4.37	12.98	-14.1	1	6	0	76	448.563	7	↓ MOL2 SDF SMILES Flexibase

54645936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-ethoxyphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl] (2R)-N-(4-ethoxyphenyl)-3-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)	4.42	12.82	-14.5	1	6	0	76	448.563	7	↓ MOL2 SDF SMILES Flexibase

54645938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-ethoxyphenyl)-3-phenyl-2-[(1S,5R)-5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl] (2S)-N-(4-ethoxyphenyl)-3-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)	4.42	12.88	-14.62	1	6	0	76	448.563	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 130486
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 = 130486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=130486&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": "130486"        

    });
</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