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

20119114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-[(2-fluoro-5-methoxy-phenyl)methyl]-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7-diazaspiro[4.5] (5R)-7-[(2-fluoro-5-methoxy-phen…

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)	2.24	8.8	-78.52	3	5	2	47	374.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	5.95	-9.14	1	5	0	44	372.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.74	-28.1	2	5	1	46	373.496	5	↓ MOL2 SDF SMILES Flexibase

20119116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-[(2-fluoro-5-methoxy-phenyl)methyl]-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7-diazaspiro[4.5] (5S)-7-[(2-fluoro-5-methoxy-phen…

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)	2.24	8.91	-78.87	3	5	2	47	374.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.99	-28.14	2	5	1	46	373.496	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.19	-10.05	1	5	0	44	372.488	5	↓ MOL2 SDF SMILES Flexibase

20119680

Analogs

31993973
31993976
31993990
31993993
16914435

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(4-hydroxyphenyl)methanone [(5R)-9-(2,2-dimethylpropyl)-2,9…

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	7.85	-50.25	2	4	1	45	331.48	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	8.65	-73.1	1	4	0	48	330.472	3	↓ MOL2 SDF SMILES Flexibase

20119682

Analogs

31993973
31993976
31993990
31993993
16914435

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(4-hydroxyphenyl)methanone [(5S)-9-(2,2-dimethylpropyl)-2,9…

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	7.84	-44.77	2	4	1	45	331.48	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	8.63	-70.96	1	4	0	48	330.472	3	↓ MOL2 SDF SMILES Flexibase

71551791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-4-phenyl-1H-pyrazol-3-yl)-[(5R)-2,9-diazaspiro[4.5]decan-9-yl]methanone (5-amino-4-phenyl-1H-pyrazol-3-y…

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)	1.72	5.69	-44.72	5	6	1	92	326.424	2	↓ MOL2 SDF SMILES Flexibase

71551792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-4-phenyl-1H-pyrazol-3-yl)-[(5S)-2,9-diazaspiro[4.5]decan-9-yl]methanone (5-amino-4-phenyl-1H-pyrazol-3-y…

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)	1.72	5.66	-41.37	5	6	1	92	326.424	2	↓ MOL2 SDF SMILES Flexibase

11812807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-9-[(2-fluoro-5-methoxy-phenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1H-indol-2-yl)methanone [(5S)-9-[(2-fluoro-5-methoxy-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)	4.02	0.6	-42.33	2	5	1	50	422.524	4	↓ MOL2 SDF SMILES Flexibase

11812809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-9-[(2-fluoro-5-methoxy-phenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1H-indol-2-yl)methanone [(5R)-9-[(2-fluoro-5-methoxy-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)	4.02	0.51	-51.93	2	5	1	50	422.524	4	↓ MOL2 SDF SMILES Flexibase

11812836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-[(4-fluorophenyl)methyl]-3-[(2-methoxypyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5S)-7-[(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	-0.83	-126.01	2	5	2	44	372.488	5	↓ MOL2 SDF SMILES Flexibase

11812837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-[(4-fluorophenyl)methyl]-3-[(2-methoxypyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5R)-7-[(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	-0.73	-125.11	2	5	2	44	372.488	5	↓ MOL2 SDF SMILES Flexibase

11813169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-1-[(5S)-9-phenethyl-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one 3-(2-chlorophenyl)-1-[(5S)-9-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)	5.06	1.44	-43.72	1	3	1	25	411.997	6	↓ MOL2 SDF SMILES Flexibase

11813171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-1-[(5R)-9-phenethyl-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one 3-(2-chlorophenyl)-1-[(5R)-9-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)	5.06	1.49	-45.84	1	3	1	25	411.997	6	↓ MOL2 SDF SMILES Flexibase

11814009

Analogs

11814010

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)m [(5S)-7-[(2,3-difluorophenyl)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)	2.56	3.12	-45.66	1	6	1	64	377.415	3	↓ MOL2 SDF SMILES Flexibase

11814010

Analogs

11814009

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-7-[(2,3-difluorophenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)m [(5R)-7-[(2,3-difluorophenyl)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)	2.56	3.42	-49.72	1	6	1	64	377.415	3	↓ MOL2 SDF SMILES Flexibase

11814175

Analogs

11814176

Draw Identity 99% 90% 80% 70%

Popular Name: (1-oxidopyridin-1-ium-4-yl)-[(5S)-9-phenethyl-2,9-diazaspiro[4.5]decan-2-yl]methanone (1-oxidopyridin-1-ium-4-yl)-[(5S…

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)	0.86	0.84	-62.18	1	5	1	50	366.485	4	↓ MOL2 SDF SMILES Flexibase

11814176

Analogs

11814175

Draw Identity 99% 90% 80% 70%

Popular Name: (1-oxidopyridin-1-ium-4-yl)-[(5R)-9-phenethyl-2,9-diazaspiro[4.5]decan-2-yl]methanone (1-oxidopyridin-1-ium-4-yl)-[(5R…

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)	0.86	0.81	-65.29	1	5	1	50	366.485	4	↓ MOL2 SDF SMILES Flexibase

11814258

Analogs

11814259
12594290
12594291

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5S)-9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluoro-butan-1-one 1-[(5S)-9-(cyclohexylmethyl)-2,9…

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)	4.05	2.81	-42.44	1	3	1	25	361.472	5	↓ MOL2 SDF SMILES Flexibase

11814259

Analogs

12594290
12594291
11814258

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5R)-9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluoro-butan-1-one 1-[(5R)-9-(cyclohexylmethyl)-2,9…

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)	4.05	2.96	-43.03	1	3	1	25	361.472	5	↓ MOL2 SDF SMILES Flexibase

11814802

Analogs

11814804
55036353
55036355

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-(5-isoquinolylmethyl)-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decane (5S)-2-(5-isoquinolylmethyl)-9-(…

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)	4.26	1.9	-114.27	2	3	2	22	387.571	4	↓ MOL2 SDF SMILES Flexibase

11814804

Analogs

55036353
55036355
11814802

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-(5-isoquinolylmethyl)-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decane (5R)-2-(5-isoquinolylmethyl)-9-(…

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)	4.26	1.57	-120.15	2	3	2	22	387.571	4	↓ MOL2 SDF SMILES Flexibase

11814862

Analogs

11814864
12718863
12718864

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-7-(2-cyclohexylethyl)-3,7-diazaspiro[4.5]decan-3-yl]-(1H-pyrazol-4-yl)methanone [(5S)-7-(2-cyclohexylethyl)-3,7-…

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)	2.59	-1.58	-44.99	2	5	1	53	345.511	4	↓ MOL2 SDF SMILES Flexibase

11814864

Analogs

12718863
12718864
11814862

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-7-(2-cyclohexylethyl)-3,7-diazaspiro[4.5]decan-3-yl]-(1H-pyrazol-4-yl)methanone [(5R)-7-(2-cyclohexylethyl)-3,7-…

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)	2.59	-1.54	-51.61	2	5	1	53	345.511	4	↓ MOL2 SDF SMILES Flexibase

11815085

Analogs

11815087

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-aminotetrazol-1-yl)-1-[(5S)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone 2-(5-aminotetrazol-1-yl)-1-[(5S)…

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)	1.43	0.32	-50	3	8	1	94	384.508	6	↓ MOL2 SDF SMILES Flexibase

11815087

Analogs

11815085

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-aminotetrazol-1-yl)-1-[(5R)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone 2-(5-aminotetrazol-1-yl)-1-[(5R)…

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)	1.43	0.5	-58.27	3	8	1	94	384.508	6	↓ MOL2 SDF SMILES Flexibase

11815100

Analogs

11815101

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-7-(2-cyclohexylethyl)-3,7-diazaspiro[4.5]decan-3-yl]-thiazol-4-yl-methanone [(5S)-7-(2-cyclohexylethyl)-3,7-…

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)	3.92	0.06	-42.09	1	4	1	38	362.563	4	↓ MOL2 SDF SMILES Flexibase

11815101

Analogs

11815100

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-7-(2-cyclohexylethyl)-3,7-diazaspiro[4.5]decan-3-yl]-thiazol-4-yl-methanone [(5R)-7-(2-cyclohexylethyl)-3,7-…

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)	3.92	-0.04	-43.86	1	4	1	38	362.563	4	↓ MOL2 SDF SMILES Flexibase

11815219

Analogs

11815220

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,3-benzodioxol-5-yl)-1-[(5S)-7-[(3,4-difluorophenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]propan 3-(1,3-benzodioxol-5-yl)-1-[(5S)…

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)	4.17	1.79	-53.03	1	5	1	43	443.514	5	↓ MOL2 SDF SMILES Flexibase

11815220

Analogs

11815219

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,3-benzodioxol-5-yl)-1-[(5R)-7-[(3,4-difluorophenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]propan 3-(1,3-benzodioxol-5-yl)-1-[(5R)…

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)	4.17	1.88	-51.51	1	5	1	43	443.514	5	↓ MOL2 SDF SMILES Flexibase

11815339

Analogs

11815341

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5S)-7-[(3,4-difluorophenyl)methyl]3,7-diazaspiro[4.5]decane-3-carbonyl]-2H-phthalazin-1-one 4-[(5S)-7-[(3,4-difluorophenyl)m…

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)	3.15	-0.45	-59.08	2	6	1	70	439.486	3	↓ MOL2 SDF SMILES Flexibase

11815341

Analogs

11815339

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5R)-7-[(3,4-difluorophenyl)methyl]3,7-diazaspiro[4.5]decane-3-carbonyl]-2H-phthalazin-1-one 4-[(5R)-7-[(3,4-difluorophenyl)m…

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)	3.15	-0.38	-59.74	2	6	1	70	439.486	3	↓ MOL2 SDF SMILES Flexibase

11815400

Analogs

11815401

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-7-[(4-fluorophenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(1-phenylpyrazol-4-yl)methanone [(5S)-7-[(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)	2.75	2.32	-53.98	1	5	1	43	419.524	4	↓ MOL2 SDF SMILES Flexibase

11815401

Analogs

11815400

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-7-[(4-fluorophenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(1-phenylpyrazol-4-yl)methanone [(5R)-7-[(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)	2.75	2.23	-58.24	1	5	1	43	419.524	4	↓ MOL2 SDF SMILES Flexibase

11815648

Analogs

11815650

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-7-(cyclopropylmethyl)-3,7-diazaspiro[4.5]decan-3-yl]-(6-methyl-4-quinolyl)methanone [(5S)-7-(cyclopropylmethyl)-3,7-…

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)	3.07	-0.13	-40.07	1	4	1	38	364.513	3	↓ MOL2 SDF SMILES Flexibase

11815650

Analogs

11815648

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-7-(cyclopropylmethyl)-3,7-diazaspiro[4.5]decan-3-yl]-(6-methyl-4-quinolyl)methanone [(5R)-7-(cyclopropylmethyl)-3,7-…

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)	3.07	-0.04	-51.05	1	4	1	38	364.513	3	↓ MOL2 SDF SMILES Flexibase

11816027

Analogs

11816029

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methylpyrazol-1-yl)-1-[(5S)-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one 3-(5-methylpyrazol-1-yl)-1-[(5S)…

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)	2.69	1.16	-39.43	1	5	1	43	381.544	5	↓ MOL2 SDF SMILES Flexibase

11816029

Analogs

11816027

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-methylpyrazol-1-yl)-1-[(5R)-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one 3-(5-methylpyrazol-1-yl)-1-[(5R)…

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)	2.69	1.16	-46.27	1	5	1	43	381.544	5	↓ MOL2 SDF SMILES Flexibase

11816236

Analogs

11816237
19743409
19743411

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-(benzothiophen-2-ylmethyl)-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane (5S)-2-(benzothiophen-2-ylmethyl…

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)	3.57	0.47	-100.63	2	3	2	18	346.54	5	↓ MOL2 SDF SMILES Flexibase

11816237

Analogs

19743409
19743411
11816236

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-(benzothiophen-2-ylmethyl)-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane (5R)-2-(benzothiophen-2-ylmethyl…

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)	3.57	0.54	-98.95	2	3	2	18	346.54	5	↓ MOL2 SDF SMILES Flexibase

11816489

Analogs

11816490
39638465
39638466
39683075
39683076

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-7-[(2,3-dimethoxyphenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(2,5-dimethyl-3-furyl)methanone [(5S)-7-[(2,3-dimethoxyphenyl)me…

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)	2.15	2.47	-47.87	1	6	1	56	413.538	5	↓ MOL2 SDF SMILES Flexibase

11816490

Analogs

39638465
39638466
39683075
39683076
698856

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-7-[(2,3-dimethoxyphenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(2,5-dimethyl-3-furyl)methanone [(5R)-7-[(2,3-dimethoxyphenyl)me…

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)	2.15	2.43	-43.02	1	6	1	56	413.538	5	↓ MOL2 SDF SMILES Flexibase

11816817

Analogs

11816818
55327701
55327703

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-(2-methoxyethyl)-3-[(E)-2-methyl-3-phenyl-prop-2-enyl]-3,7-diazaspiro[4.5]decane (5S)-7-(2-methoxyethyl)-3-[(E)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	2.17	-102.31	2	3	2	18	330.516	6	↓ MOL2 SDF SMILES Flexibase

11816818

Analogs

55327701
55327703
11816817

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-(2-methoxyethyl)-3-[(E)-2-methyl-3-phenyl-prop-2-enyl]-3,7-diazaspiro[4.5]decane (5R)-7-(2-methoxyethyl)-3-[(E)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	2	-97.69	2	3	2	18	330.516	6	↓ MOL2 SDF SMILES Flexibase

11816950

Analogs

11816951

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)	3.31	2.63	-45.99	1	5	1	51	387.544	7	↓ MOL2 SDF SMILES Flexibase

11816951

Analogs

11816950

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)	3.31	2.83	-39.86	1	5	1	51	387.544	7	↓ MOL2 SDF SMILES Flexibase

11817430

Analogs

11817431

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanon [(5R)-9-[(3-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)	0.49	0.68	-59.42	1	6	1	59	382.484	4	↓ MOL2 SDF SMILES Flexibase

11817431

Analogs

11817430

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanon [(5S)-9-[(3-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)	0.49	0.61	-63.93	1	6	1	59	382.484	4	↓ MOL2 SDF SMILES Flexibase

11817560

Analogs

11817561

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-tetrahydropyran-4-yl-methanone [(5R)-9-[(2,3-difluorophenyl)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)	2.69	1.08	-45.93	1	4	1	34	379.471	3	↓ MOL2 SDF SMILES Flexibase

11817561

Analogs

11817560

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-tetrahydropyran-4-yl-methanone [(5S)-9-[(2,3-difluorophenyl)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)	2.69	0.9	-41.43	1	4	1	34	379.471	3	↓ MOL2 SDF SMILES Flexibase

11817574

Analogs

11817575

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5R)-7-[(2,3-difluorophenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]but-3-en-1-one 1-[(5R)-7-[(2,3-difluorophenyl)m…

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)	2.84	2.98	-45.75	1	3	1	25	335.418	4	↓ MOL2 SDF SMILES Flexibase

11817575

Analogs

11817574

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]but-3-en-1-one 1-[(5S)-7-[(2,3-difluorophenyl)m…

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)	2.84	2.72	-41.77	1	3	1	25	335.418	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22701
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 = 22701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22701&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": "22701"        

    });
</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