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

35896915

Analogs

35896917
35896919
35896920
35861134
35861136

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-benzyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-benzyl-2-[[(1S)-1-(m-toly…

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	14.02	-21.89	1	5	0	59	456.586	7	↓ MOL2 SDF SMILES Flexibase

35896917

Analogs

35896919
35896920
35861134
35861136
35861139

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-benzyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-benzyl-2-[[(1R)-1-(m-toly…

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	13.87	-19.22	1	5	0	59	456.586	7	↓ MOL2 SDF SMILES Flexibase

35896919

Analogs

35896920
35861134
35861136
35861139
35861141

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-benzyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-benzyl-2-[[(1S)-1-(m-toly…

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	14.01	-22.13	1	5	0	59	456.586	7	↓ MOL2 SDF SMILES Flexibase

35896920

Analogs

35861134
35861136
35861139
35861141
35896915

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-benzyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-benzyl-2-[[(1R)-1-(m-toly…

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	13.8	-19.67	1	5	0	59	456.586	7	↓ MOL2 SDF SMILES Flexibase

35896934

Analogs

35896935
35896936
35896937

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy (2S)-N-[(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)	5.20	14.08	-22.5	1	5	0	59	474.576	7	↓ MOL2 SDF SMILES Flexibase

35896935

Analogs

35896936
35896937
35896934

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy (2S)-N-[(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)	5.20	13.94	-19.8	1	5	0	59	474.576	7	↓ MOL2 SDF SMILES Flexibase

35896936

Analogs

35896937
35896934
35896935

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy (2R)-N-[(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)	5.20	14.08	-22.62	1	5	0	59	474.576	7	↓ MOL2 SDF SMILES Flexibase

35896937

Analogs

35896934
35896935
35896936

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy (2R)-N-[(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)	5.20	13.87	-20.12	1	5	0	59	474.576	7	↓ MOL2 SDF SMILES Flexibase

35896971

Analogs

35896973
35896976
35896978
35861177
35861179

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-benzyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (2S)-N-benzyl-2-[[(1S)-1-(m-toly…

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)	5.54	14.58	-21.54	1	5	0	59	470.613	8	↓ MOL2 SDF SMILES Flexibase

35896973

Analogs

34708106
34708107
34708108
34708109
35861177

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-benzyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (2R)-N-benzyl-2-[[(1S)-1-(m-toly…

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)	5.54	14.59	-16.52	1	5	0	59	470.613	8	↓ MOL2 SDF SMILES Flexibase

35896976

Analogs

34708106
34708107
34708108
34708109
35861177

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-benzyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (2S)-N-benzyl-2-[[(1R)-1-(m-toly…

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)	5.54	14.45	-19.29	1	5	0	59	470.613	8	↓ MOL2 SDF SMILES Flexibase

35896978

Analogs

34708106
34708107
34708108
34708109
35861177

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-benzyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (2R)-N-benzyl-2-[[(1R)-1-(m-toly…

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)	5.54	14.42	-19.58	1	5	0	59	470.613	8	↓ MOL2 SDF SMILES Flexibase

35896999

Analogs

35897000
35897001
35897002
34708134
34708135

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy (2S)-N-[(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)	5.70	14.64	-22.14	1	5	0	59	488.603	8	↓ MOL2 SDF SMILES Flexibase

35897000

Analogs

35897001
35897002
35896999
34708134
34708135

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy (2R)-N-[(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)	5.70	14.66	-17	1	5	0	59	488.603	8	↓ MOL2 SDF SMILES Flexibase

35897001

Analogs

35897002
35896999
35897000
34708134
34708135

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy (2S)-N-[(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)	5.70	14.51	-19.83	1	5	0	59	488.603	8	↓ MOL2 SDF SMILES Flexibase

35897002

Analogs

35896999
35897000
35897001
34708134
34708135

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy (2R)-N-[(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)	5.70	14.49	-20.01	1	5	0	59	488.603	8	↓ MOL2 SDF SMILES Flexibase

37280773

Analogs

35854673
35854674

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[[(1R)-2-(3-methylbutanoyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-benzyl-2-[[(1R)-2-(3-methylbut…

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)	5.47	14.63	-18.67	1	5	0	59	470.613	8	↓ MOL2 SDF SMILES Flexibase

37280775

Analogs

35854673
35854674

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-benzyl-2-[[(1S)-2-(3-methylbut…

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)	5.47	14.78	-21.11	1	5	0	59	470.613	8	↓ MOL2 SDF SMILES Flexibase

37281241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoq (2S)-N-[(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)	6.19	15.41	-19.17	1	5	0	59	520.62	9	↓ MOL2 SDF SMILES Flexibase

37281243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoq (2R)-N-[(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)	6.19	15.42	-16.17	1	5	0	59	520.62	9	↓ MOL2 SDF SMILES Flexibase

37281246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoq (2S)-N-[(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)	6.19	15.25	-19.72	1	5	0	59	520.62	9	↓ MOL2 SDF SMILES Flexibase

37281248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoq (2R)-N-[(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)	6.19	15.24	-19.9	1	5	0	59	520.62	9	↓ MOL2 SDF SMILES Flexibase

37281288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7 (2S)-N-[(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)	5.42	14.04	-20.01	1	5	0	59	492.566	8	↓ MOL2 SDF SMILES Flexibase

37281291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7 (2R)-N-[(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)	5.42	14.06	-17.03	1	5	0	59	492.566	8	↓ MOL2 SDF SMILES Flexibase

37281294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7 (2S)-N-[(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)	5.42	13.91	-20.57	1	5	0	59	492.566	8	↓ MOL2 SDF SMILES Flexibase

37281296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7 (2R)-N-[(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)	5.42	13.89	-20.71	1	5	0	59	492.566	8	↓ MOL2 SDF SMILES Flexibase

37281480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(m-tolylmethyl)bu (2S)-2-[[(1S)-2-(3-methylbutanoy…

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)	6.31	15.94	-20.38	1	5	0	59	498.667	9	↓ MOL2 SDF SMILES Flexibase

37281483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(m-tolylmethyl)bu (2R)-2-[[(1S)-2-(3-methylbutanoy…

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)	6.31	15.95	-15.67	1	5	0	59	498.667	9	↓ MOL2 SDF SMILES Flexibase

37281486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(m-tolylmethyl)bu (2S)-2-[[(1R)-2-(3-methylbutanoy…

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)	6.31	15.78	-18.14	1	5	0	59	498.667	9	↓ MOL2 SDF SMILES Flexibase

37281489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(m-tolylmethyl)bu (2R)-2-[[(1R)-2-(3-methylbutanoy…

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)	6.31	15.77	-18.42	1	5	0	59	498.667	9	↓ MOL2 SDF SMILES Flexibase

37281517

Analogs

35859322
35859324
35859326
35859328

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-2-acetyl-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methyl-propanamid (2S)-2-[[(1R)-2-acetyl-1-(p-toly…

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)	4.47	14.84	-22.55	0	5	0	50	456.586	6	↓ MOL2 SDF SMILES Flexibase

37281519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-2-acetyl-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methyl-propanamid (2S)-2-[[(1S)-2-acetyl-1-(p-toly…

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)	4.47	14.98	-18.87	0	5	0	50	456.586	6	↓ MOL2 SDF SMILES Flexibase

37281522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-2-acetyl-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methyl-propanamid (2R)-2-[[(1R)-2-acetyl-1-(p-toly…

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)	4.47	14.95	-22.33	0	5	0	50	456.586	6	↓ MOL2 SDF SMILES Flexibase

37281525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-acetyl-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methyl-propanamid (2R)-2-[[(1S)-2-acetyl-1-(p-toly…

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)	4.47	15.09	-18.37	0	5	0	50	456.586	6	↓ MOL2 SDF SMILES Flexibase

37281662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoq (2S)-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)	6.17	15.41	-19.51	1	5	0	59	520.62	9	↓ MOL2 SDF SMILES Flexibase

37281665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoq (2R)-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)	6.17	15.42	-16.61	1	5	0	59	520.62	9	↓ MOL2 SDF SMILES Flexibase

37281667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoq (2S)-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)	6.17	15.25	-20.23	1	5	0	59	520.62	9	↓ MOL2 SDF SMILES Flexibase

37281670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoq (2R)-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)	6.17	15.24	-20.23	1	5	0	59	520.62	9	↓ MOL2 SDF SMILES Flexibase

37281821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methyl-butanamide (2S)-2-[[(1S)-2-acetyl-1-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)	4.52	14.9	-24.61	0	5	0	50	456.586	7	↓ MOL2 SDF SMILES Flexibase

37281823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methyl-butanamide (2R)-2-[[(1S)-2-acetyl-1-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)	4.52	14.92	-18.53	0	5	0	50	456.586	7	↓ MOL2 SDF SMILES Flexibase

37281826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methyl-butanamide (2S)-2-[[(1R)-2-acetyl-1-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)	4.52	14.77	-22.52	0	5	0	50	456.586	7	↓ MOL2 SDF SMILES Flexibase

37281829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methyl-butanamide (2R)-2-[[(1R)-2-acetyl-1-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)	4.52	14.74	-22.39	0	5	0	50	456.586	7	↓ MOL2 SDF SMILES Flexibase

37282308

Analogs

35855598
35855601
35855759
35855763

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-benzyl-2-[[(1S)-2-(2-methylpro…

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)	4.49	13.23	-21.6	1	5	0	59	442.559	7	↓ MOL2 SDF SMILES Flexibase

37282310

Analogs

35855598
35855601

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide N-benzyl-2-[[(1R)-2-(2-methylpro…

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)	4.49	13.12	-19.06	1	5	0	59	442.559	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 43701
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 = 43701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=43701&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": "43701"        

    });
</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