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

52899544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2-aminoethyl)phenyl]methyl]-3-methylene-isoindolin-1-one 2-[[4-(2-aminoethyl)phenyl]methy…

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)	2.51	8	-53.85	3	3	1	50	279.363	4	↓ MOL2 SDF SMILES Flexibase

52925565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2-hydroxyethoxy)ethyl]-3-methylene-isoindolin-1-one 2-[2-(2-hydroxyethoxy)ethyl]-3-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)	1.19	3.2	-16.59	1	4	0	51	233.267	5	↓ MOL2 SDF SMILES Flexibase

53302319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-2-methyl-propyl]-2-(1-methylene-3-oxo-isoindolin-2-yl)acetam N-[2-[(3S,5R)-3,5-dimethyl-1-pip…

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)	3.50	10.36	-48.73	2	5	1	56	370.517	5	↓ MOL2 SDF SMILES Flexibase

11532541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methylene-3-oxo-isoindolin-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide 2-(1-methylene-3-oxo-isoindolin-…

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)	2.49	0.88	-25.08	1	6	0	69	372.428	6	↓ MOL2 SDF SMILES Flexibase

11806112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[5-[(2-fluorophenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]ethyl]-3-(1-methylene-3-oxo-isoindoli N-[2-[5-[(2-fluorophenyl)methyle…

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)	2.66	-0.17	-20.2	1	7	0	90	465.506	7	↓ MOL2 SDF SMILES Flexibase

11806256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-methylene-3-oxo-isoindolin-2-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-propanamide 3-(1-methylene-3-oxo-isoindolin-…

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)	4.33	1.01	-16.47	1	5	0	54	429.442	6	↓ MOL2 SDF SMILES Flexibase

11807353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-dimethylbenzothiazol-2-yl)-2-(1-methylene-3-oxo-isoindolin-2-yl)-acetamide N-(4,6-dimethylbenzothiazol-2-yl…

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)	4.09	0.02	-20.8	1	5	0	64	363.442	3	↓ MOL2 SDF SMILES Flexibase

11807571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-fluorobenzothiazol-2-yl)-2-(1-methylene-3-oxo-isoindolin-2-yl)-acetamide N-(6-fluorobenzothiazol-2-yl)-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)	3.43	0.06	-19.1	1	5	0	64	353.378	3	↓ MOL2 SDF SMILES Flexibase

11808568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methylene-3-oxo-isoindolin-2-yl)-N-[4-(p-tolyl)thiazol-2-yl]-acetamide 2-(1-methylene-3-oxo-isoindolin-…

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)	3.91	0.45	-19.54	1	5	0	64	375.453	4	↓ MOL2 SDF SMILES Flexibase

11810113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(2,5-dimethyl-3-thienyl)thiazol-2-yl]-3-(1-methylene-3-oxo-isoindolin-2-yl)-propanamide N-[4-(2,5-dimethyl-3-thienyl)thi…

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)	3.76	-0.23	-16.47	1	5	0	64	409.536	5	↓ MOL2 SDF SMILES Flexibase

11810320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-ethylphenyl)thiazol-2-yl]-3-(1-methylene-3-oxo-isoindolin-2-yl)-propanamide N-[4-(4-ethylphenyl)thiazol-2-yl…

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)	4.65	0.33	-16.72	1	5	0	64	403.507	6	↓ MOL2 SDF SMILES Flexibase

11810511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-methylene-3-oxo-isoindolin-2-yl)-N-[4-(2,4,6-trimethylphenyl)thiazol-2-yl]-propanamide 3-(1-methylene-3-oxo-isoindolin-…

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)	4.93	0.56	-16.39	1	5	0	64	417.534	5	↓ MOL2 SDF SMILES Flexibase

11811682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(2,5-dimethylphenyl)thiazol-2-yl]-2-(1-methylene-3-oxo-isoindolin-2-yl)-acetamide N-[4-(2,5-dimethylphenyl)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)	4.29	0.8	-18.93	1	5	0	64	389.48	4	↓ MOL2 SDF SMILES Flexibase

53468945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-cyano-3-fluoro-anilino)ethyl]-2-(1-methylene-3-oxo-isoindolin-2-yl)acetamide N-[2-(2-cyano-3-fluoro-anilino)e…

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)	2.34	7.29	-26.76	2	6	0	87	364.38	6	↓ MOL2 SDF SMILES Flexibase

11986942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methylene-3-oxo-isoindolin-2-yl)-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)acetamide 2-(1-methylene-3-oxo-isoindolin-…

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)	3.03	-0.79	-23.36	1	5	0	64	339.42	3	↓ MOL2 SDF SMILES Flexibase

11987472

Analogs

11987474

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methylene-3-oxo-isoindolin-2-yl)-N-[4-(4-methylphenoxy)phenyl]-propanamide 2-(1-methylene-3-oxo-isoindolin-…

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)	5.30	2.21	-22.53	1	5	0	60	398.462	5	↓ MOL2 SDF SMILES Flexibase

11987474

Analogs

11987472

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methylene-3-oxo-isoindolin-2-yl)-N-[4-(4-methylphenoxy)phenyl]-propanamide 2-(1-methylene-3-oxo-isoindolin-…

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)	5.30	2.24	-23.17	1	5	0	60	398.462	5	↓ MOL2 SDF SMILES Flexibase

11987751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-isopropylthiazol-2-yl)-3-(1-methylene-3-oxo-isoindolin-2-yl)-propanamide N-(4-isopropylthiazol-2-yl)-3-(1…

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)	3.34	-0.19	-15.3	1	5	0	64	341.436	5	↓ MOL2 SDF SMILES Flexibase

12216766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methylene-2-(9-thia-4-azabicyclo[4.3.0]nona-7,10-dien-4-ylcarbonylmethyl)isoindolin-1-one 3-methylene-2-(9-thia-4-azabicyc…

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)	2.55	0.45	-19.17	0	4	0	42	324.405	2	↓ MOL2 SDF SMILES Flexibase

22690178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methylene-3-oxo-isoindolin-2-yl)-N-(2-morpholinoethyl)acetamide 2-(1-methylene-3-oxo-isoindolin-…

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)	0.91	3.41	-21.42	1	6	0	64	315.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	5.76	-55.4	2	6	1	65	316.381	5	↓ MOL2 SDF SMILES Flexibase

13012735

Analogs

13012736
13012737
13012738

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-methylcyclohexyl]-2-(1-methylene-3-oxo-isoindolin-2-yl)acetamide N-[(1S,2R)-2-methylcyclohexyl]-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)	3.18	8.86	-17.29	1	4	0	51	298.386	3	↓ MOL2 SDF SMILES Flexibase

13012736

Analogs

13012737
13012738
13012735

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-methylcyclohexyl]-2-(1-methylene-3-oxo-isoindolin-2-yl)acetamide N-[(1S,2S)-2-methylcyclohexyl]-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)	3.18	8.47	-17.72	1	4	0	51	298.386	3	↓ MOL2 SDF SMILES Flexibase

13012737

Analogs

13012738
13012735
13012736

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-2-methylcyclohexyl]-2-(1-methylene-3-oxo-isoindolin-2-yl)acetamide N-[(1R,2R)-2-methylcyclohexyl]-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)	3.18	8.47	-17.71	1	4	0	51	298.386	3	↓ MOL2 SDF SMILES Flexibase

13012738

Analogs

13012735
13012736
13012737

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-methylcyclohexyl]-2-(1-methylene-3-oxo-isoindolin-2-yl)acetamide N-[(1R,2S)-2-methylcyclohexyl]-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)	3.18	8.86	-17	1	4	0	51	298.386	3	↓ MOL2 SDF SMILES Flexibase

53915178

Analogs

25536335
25536340

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-hydroxyphenyl)methyl]-N-methyl-2-(1-methylene-3-oxo-isoindolin-2-yl)propanamide (2S)-N-[(2-hydroxyphenyl)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)	2.98	8.29	-21.31	1	5	0	63	336.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	9.05	-52.45	0	5	-1	65	335.383	4	↓ MOL2 SDF SMILES Flexibase

53915179

Analogs

25536335
25536340

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2-hydroxyphenyl)methyl]-N-methyl-2-(1-methylene-3-oxo-isoindolin-2-yl)propanamide (2R)-N-[(2-hydroxyphenyl)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)	2.98	8.67	-22.53	1	5	0	63	336.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	9.42	-55.38	0	5	-1	65	335.383	4	↓ MOL2 SDF SMILES Flexibase

22994184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-8-quinolyl)-3-(1-methylene-3-oxo-isoindolin-2-yl)propanamide N-(6-chloro-8-quinolyl)-3-(1-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)	3.59	9.36	-18.13	1	5	0	64	377.831	4	↓ MOL2 SDF SMILES Flexibase

22995582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methylene-3-oxo-isoindolin-2-yl)-N-(6-morpholino-3-pyridyl)acetamide 2-(1-methylene-3-oxo-isoindolin-…

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)	1.95	6.06	-22.01	1	7	0	76	364.405	4	↓ MOL2 SDF SMILES Flexibase

54446788

Analogs

25383244
25383248

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cycloheptyl-2-(1-methylene-3-oxo-isoindolin-2-yl)propanamide (2S)-N-cycloheptyl-2-(1-methylen…

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	9.28	-20.47	1	4	0	51	312.413	3	↓ MOL2 SDF SMILES Flexibase

54446791

Analogs

25383244
25383248

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cycloheptyl-2-(1-methylene-3-oxo-isoindolin-2-yl)propanamide (2R)-N-cycloheptyl-2-(1-methylen…

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	9.21	-20.09	1	4	0	51	312.413	3	↓ MOL2 SDF SMILES Flexibase

23003581

Analogs

14260724

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-acetamido-2-fluoro-phenyl)-3-(1-methylene-3-oxo-isoindolin-2-yl)propanamide N-(5-acetamido-2-fluoro-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)	2.32	7.25	-20.91	2	6	0	80	367.38	5	↓ MOL2 SDF SMILES Flexibase

62581993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methylene-2-[3-oxo-3-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]propyl]isoindolin-1-one 3-methylene-2-[3-oxo-3-[4-[5-(tr…

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)	3.41	12.24	-16.65	0	6	0	58	444.457	5	↓ MOL2 SDF SMILES Flexibase

54708005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]-2-(1-methylene-3-oxo-isoindolin-2-yl)acetamide N-[5-(2-furyl)-1,3,4-thiadiazol-…

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)	2.51	7.3	-26.47	1	7	0	90	352.375	4	↓ MOL2 SDF SMILES Flexibase

54867009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dimethylphenyl)-3-[[2-(1-methylene-3-oxo-isoindolin-2-yl)acetyl]amino]thiourea 1-(3,4-dimethylphenyl)-3-[[2-(1-…

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)	2.87	9.89	-25.05	3	6	0	75	380.473	6	↓ MOL2 SDF SMILES Flexibase

54867137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-3-[[2-(1-methylene-3-oxo-isoindolin-2-yl)acetyl]amino]thiourea 1-allyl-3-[[2-(1-methylene-3-oxo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	6.57	-24.82	3	6	0	75	316.386	7	↓ MOL2 SDF SMILES Flexibase

57270928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-2-(1-methylene-3-oxo-isoindolin-2-yl)propanami (2S)-N-[2-(3,4-dihydro-2H-quinol…

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)	2.96	10.06	-20.56	1	6	0	71	389.455	4	↓ MOL2 SDF SMILES Flexibase

57270929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-2-(1-methylene-3-oxo-isoindolin-2-yl)propanami (2R)-N-[2-(3,4-dihydro-2H-quinol…

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)	2.96	10.06	-20.73	1	6	0	71	389.455	4	↓ MOL2 SDF SMILES Flexibase

57948745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(2-isopropylimino-1-pyridyl)-3-oxo-propyl]-3-methylene-isoindolin-1-one 2-[3-(2-isopropylimino-1-pyridyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.08	10.77	-34.34	1	5	1	55	336.415	5	↓ MOL2 SDF SMILES Flexibase

57991206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(benzylamino)-3-chloro-phenyl]-2-(1-methylene-3-oxo-isoindolin-2-yl)acetamide N-[4-(benzylamino)-3-chloro-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)	4.60	11.01	-21.57	2	5	0	63	417.896	6	↓ MOL2 SDF SMILES Flexibase

57992484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-pyrazol-3-yl]-3-(1-methylene-3-oxo-isoindolin-2-yl)propan N-[2-[(3R)-1,1-dioxothiolan-3-yl…

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)	1.32	6.41	-25.37	1	8	0	103	414.487	5	↓ MOL2 SDF SMILES Flexibase

57992489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-pyrazol-3-yl]-3-(1-methylene-3-oxo-isoindolin-2-yl)propan N-[2-[(3S)-1,1-dioxothiolan-3-yl…

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)	1.32	6.43	-27.98	1	8	0	103	414.487	5	↓ MOL2 SDF SMILES Flexibase

58341629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-1-[3-[[2-(1-methylene-3-oxo-isoindolin-2-yl)acetyl]amino]propyl]pyrrolidine-2-carb (2S)-N,N-dimethyl-1-[3-[[2-(1-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)	0.64	8.22	-54.56	2	7	1	76	385.488	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	5.99	-26.18	1	7	0	75	384.48	7	↓ MOL2 SDF SMILES Flexibase

58341630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-1-[3-[[2-(1-methylene-3-oxo-isoindolin-2-yl)acetyl]amino]propyl]pyrrolidine-2-carb (2R)-N,N-dimethyl-1-[3-[[2-(1-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)	0.64	8.08	-52.1	2	7	1	76	385.488	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	6.14	-24.45	1	7	0	75	384.48	7	↓ MOL2 SDF SMILES Flexibase

60547113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(methoxymethyl)phenyl]-3-(1-methylene-3-oxo-isoindolin-2-yl)propanamide N-[2-(methoxymethyl)phenyl]-3-(1…

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)	2.91	8.32	-15.77	1	5	0	60	336.391	6	↓ MOL2 SDF SMILES Flexibase

61316242

Analogs

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)	4.53	10.71	-16.21	1	6	0	77	378.428	6	↓ MOL2 SDF SMILES Flexibase

61465065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyano-N'-[2-(1-methylene-3-oxo-isoindolin-2-yl)acetyl]benzohydrazide 4-cyano-N'-[2-(1-methylene-3-oxo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	7.04	-20.77	2	7	0	104	346.346	4	↓ MOL2 SDF SMILES Flexibase

1385753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(E)-2-oxopentylidene]-2-phenyl-1-isoindolinone 3-[(E)-2-oxopentylidene]-2-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)	3.80	11.02	-11.13	0	3	0	39	291.35	4	↓ MOL2 SDF SMILES Flexibase

14221620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-(1-methylene-3-oxo-isoindolin-2-yl)acetamide N-allyl-2-(1-methylene-3-oxo-iso…

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)	1.68	5.46	-17.44	1	4	0	51	242.278	4	↓ MOL2 SDF SMILES Flexibase

14228978

Analogs

14228981

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1-methylene-3-oxo-isoindolin-2-yl)-N-[2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl]propanamid (2S)-2-(1-methylene-3-oxo-isoind…

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)	2.92	7.8	-20.34	2	6	0	80	403.36	5	↓ MOL2 SDF SMILES Flexibase

14228981

Analogs

14228978

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-methylene-3-oxo-isoindolin-2-yl)-N-[2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl]propanamid (2R)-2-(1-methylene-3-oxo-isoind…

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)	2.92	7.76	-21.06	2	6	0	80	403.36	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16387
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 = 16387 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16387&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": "16387"        

    });
</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