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

49543771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbo (4R)-2-(2-methoxyethyl)-1-oxo-N-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	10.97	-15.99	1	5	0	59	406.526	6	↓ MOL2 SDF SMILES Flexibase

49543773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-1-oxo-N-[(1R)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbo (4R)-2-(2-methoxyethyl)-1-oxo-N-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	10.98	-14.98	1	5	0	59	406.526	6	↓ MOL2 SDF SMILES Flexibase

49543774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbo (4S)-2-(2-methoxyethyl)-1-oxo-N-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	11.48	-19.08	1	5	0	59	406.526	6	↓ MOL2 SDF SMILES Flexibase

49543777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-1-oxo-N-[(1R)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbo (4S)-2-(2-methoxyethyl)-1-oxo-N-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	11.48	-19.48	1	5	0	59	406.526	6	↓ MOL2 SDF SMILES Flexibase

49544178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-cyclohexen-1-ylethyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4- (4S)-N-(2-cyclohexen-1-ylethyl)-…

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)	3.63	10.7	-19.95	1	5	0	59	410.558	7	↓ MOL2 SDF SMILES Flexibase

49544180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-cyclohexen-1-ylethyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4- (4R)-N-(2-cyclohexen-1-ylethyl)-…

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)	3.63	10.49	-15.45	1	5	0	59	410.558	7	↓ MOL2 SDF SMILES Flexibase

49546303

Analogs

32101095
32101098

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-cyclopentyl-1-oxo-N-(2-pyridyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (4S)-2-cyclopentyl-1-oxo-N-(2-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	11.75	-18.21	1	5	0	62	389.499	3	↓ MOL2 SDF SMILES Flexibase

49546305

Analogs

32101095
32101098

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-cyclopentyl-1-oxo-N-(2-pyridyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (4R)-2-cyclopentyl-1-oxo-N-(2-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	11.73	-17.51	1	5	0	62	389.499	3	↓ MOL2 SDF SMILES Flexibase

49546406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carb (4R)-2-cyclopentyl-N-[(4-methoxy…

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)	4.12	11.22	-13.45	1	5	0	59	432.564	5	↓ MOL2 SDF SMILES Flexibase

49546408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carb (4S)-2-cyclopentyl-N-[(4-methoxy…

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)	4.12	11.47	-13.61	1	5	0	59	432.564	5	↓ MOL2 SDF SMILES Flexibase

49546593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-cyclopentyl-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-car (4R)-2-cyclopentyl-N-[2-(4-metho…

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	12	-16.79	1	5	0	59	446.591	6	↓ MOL2 SDF SMILES Flexibase

49546595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-cyclopentyl-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-car (4S)-2-cyclopentyl-N-[2-(4-metho…

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	12.25	-16.33	1	5	0	59	446.591	6	↓ MOL2 SDF SMILES Flexibase

49550740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4- (4S)-N-[(3-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)	2.79	9.76	-19.3	1	5	0	59	410.489	6	↓ MOL2 SDF SMILES Flexibase

49550741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4- (4R)-N-[(3-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)	2.79	9.57	-16.56	1	5	0	59	410.489	6	↓ MOL2 SDF SMILES Flexibase

49550743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-4-(thiomorpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-one (4S)-2-(2-methoxyethyl)-4-(thiom…

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	9.5	-19.14	0	5	0	50	388.533	4	↓ MOL2 SDF SMILES Flexibase

49550746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-4-(thiomorpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-one (4R)-2-(2-methoxyethyl)-4-(thiom…

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	10.04	-17.33	0	5	0	50	388.533	4	↓ MOL2 SDF SMILES Flexibase

49550758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-N-(6-methyl-2-pyridyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carb (4R)-2-(2-methoxyethyl)-N-(6-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	10.27	-19.39	1	6	0	72	393.487	5	↓ MOL2 SDF SMILES Flexibase

49550760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-N-(6-methyl-2-pyridyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carb (4S)-2-(2-methoxyethyl)-N-(6-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	9.38	-14.16	1	6	0	72	393.487	5	↓ MOL2 SDF SMILES Flexibase

49550766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4- (4S)-N-[(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)	2.76	10.54	-16.27	1	5	0	59	410.489	6	↓ MOL2 SDF SMILES Flexibase

49550768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4- (4R)-N-[(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)	2.76	9.51	-17.41	1	5	0	59	410.489	6	↓ MOL2 SDF SMILES Flexibase

49550886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-one (4S)-2-(2-methoxyethyl)-4-(morph…

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)	1.34	7.26	-19.53	0	6	0	59	372.465	4	↓ MOL2 SDF SMILES Flexibase

49550888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-one (4R)-2-(2-methoxyethyl)-4-(morph…

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)	1.34	7.99	-17.61	0	6	0	59	372.465	4	↓ MOL2 SDF SMILES Flexibase

49551031

Analogs

34565817

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(4-ethyl-5-methyl-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopent (4R)-N-(4-ethyl-5-methyl-thiazol…

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)	3.02	10.39	-16.75	1	6	0	72	427.57	6	↓ MOL2 SDF SMILES Flexibase

49551033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(4-ethyl-5-methyl-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopent (4S)-N-(4-ethyl-5-methyl-thiazol…

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)	3.02	9.99	-14.95	1	6	0	72	427.57	6	↓ MOL2 SDF SMILES Flexibase

49551040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-ethylphenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxami (4R)-N-(2-ethylphenyl)-2-(2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	11.61	-15.85	1	5	0	59	406.526	6	↓ MOL2 SDF SMILES Flexibase

49551042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-ethylphenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxami (4S)-N-(2-ethylphenyl)-2-(2-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	11.28	-15.07	1	5	0	59	406.526	6	↓ MOL2 SDF SMILES Flexibase

49551054

Analogs

4563900
4563901
4563902
4563904

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(5-chloro-2-methoxy-phenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane] (4S)-N-(5-chloro-2-methoxy-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)	3.61	10.33	-18.04	1	6	0	68	442.943	6	↓ MOL2 SDF SMILES Flexibase

49551057

Analogs

4563900
4563901
4563902
4563904

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(5-chloro-2-methoxy-phenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane] (4R)-N-(5-chloro-2-methoxy-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)	3.61	9.28	-16.41	1	6	0	68	442.943	6	↓ MOL2 SDF SMILES Flexibase

49551058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-chloro-4-methyl-phenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]- (4R)-N-(2-chloro-4-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)	4.00	11.29	-13.58	1	5	0	59	426.944	5	↓ MOL2 SDF SMILES Flexibase

49551060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-chloro-4-methyl-phenyl)-2-(2-methoxyethyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]- (4S)-N-(2-chloro-4-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)	4.00	10.92	-12.46	1	5	0	59	426.944	5	↓ MOL2 SDF SMILES Flexibase

49551068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-(2-methoxyethyl)-N-(4-methyl-2-pyridyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carb (4R)-2-(2-methoxyethyl)-N-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	10.37	-19.11	1	6	0	72	393.487	5	↓ MOL2 SDF SMILES Flexibase

49551071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(2-methoxyethyl)-N-(4-methyl-2-pyridyl)-1-oxo-spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carb (4S)-2-(2-methoxyethyl)-N-(4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	10.22	-17.84	1	6	0	72	393.487	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 171970
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 = 171970 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=171970&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": "171970"        

    });
</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