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

35635620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyeth (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	9.89	-22.42	2	8	0	91	462.55	9	↓ MOL2 SDF SMILES Flexibase

35635622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyeth (2S)-2-[(4R)-1-ethyl-2,5-dioxo-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	9.9	-22.35	2	8	0	91	462.55	9	↓ MOL2 SDF SMILES Flexibase

35635624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyeth (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	9.9	-21.03	2	8	0	91	462.55	9	↓ MOL2 SDF SMILES Flexibase

35635626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyeth (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	9.91	-21.1	2	8	0	91	462.55	9	↓ MOL2 SDF SMILES Flexibase

35635963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-is (2R)-2-[(4R)-4-(2-chlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	11.91	-20.67	2	7	0	82	480.996	7	↓ MOL2 SDF SMILES Flexibase

35635965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-is (2S)-2-[(4R)-4-(2-chlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	11.9	-20.41	2	7	0	82	480.996	7	↓ MOL2 SDF SMILES Flexibase

35635967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-is (2R)-2-[(4S)-4-(2-chlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	11.43	-21.73	2	7	0	82	480.996	7	↓ MOL2 SDF SMILES Flexibase

35635969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-is (2S)-2-[(4S)-4-(2-chlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	10.87	-23.35	2	7	0	82	480.996	7	↓ MOL2 SDF SMILES Flexibase

35635971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2S)-2-[(4R)-4-(2-chlorophenyl)-…

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)	3.28	9.5	-21.15	2	8	0	91	482.968	8	↓ MOL2 SDF SMILES Flexibase

35635972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2S)-2-[(4S)-4-(2-chlorophenyl)-…

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)	3.28	8.85	-23.83	2	8	0	91	482.968	8	↓ MOL2 SDF SMILES Flexibase

35635973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2R)-2-[(4R)-4-(2-chlorophenyl)-…

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)	3.28	9.51	-20.08	2	8	0	91	482.968	8	↓ MOL2 SDF SMILES Flexibase

35635974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2R)-2-[(4S)-4-(2-chlorophenyl)-…

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)	3.28	9.03	-21.15	2	8	0	91	482.968	8	↓ MOL2 SDF SMILES Flexibase

35636018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2S)-2-[(4S)-4-(4-chlorophenyl)-…

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)	4.84	12.84	-20.52	2	7	0	82	495.023	8	↓ MOL2 SDF SMILES Flexibase

35636020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2S)-2-[(4R)-4-(4-chlorophenyl)-…

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)	4.84	12.85	-20.21	2	7	0	82	495.023	8	↓ MOL2 SDF SMILES Flexibase

35636021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2R)-2-[(4S)-4-(4-chlorophenyl)-…

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)	4.84	12.85	-20.32	2	7	0	82	495.023	8	↓ MOL2 SDF SMILES Flexibase

35636022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-4-(4-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-iso (2R)-2-[(4R)-4-(4-chlorophenyl)-…

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)	4.84	12.86	-20.56	2	7	0	82	495.023	8	↓ MOL2 SDF SMILES Flexibase

35636066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-ethyl-N-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-y (2R)-N-ethyl-N-methyl-2-[(4S)-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)	3.28	11.65	-22.73	1	7	0	73	432.524	6	↓ MOL2 SDF SMILES Flexibase

35636068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-ethyl-N-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-y (2S)-N-ethyl-N-methyl-2-[(4S)-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)	3.28	12.01	-22.99	1	7	0	73	432.524	6	↓ MOL2 SDF SMILES Flexibase

35636070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-ethyl-N-methyl-2-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-y (2R)-N-ethyl-N-methyl-2-[(4R)-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)	3.28	11.66	-22.77	1	7	0	73	432.524	6	↓ MOL2 SDF SMILES Flexibase

35636072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-ethyl-N-methyl-2-[(4R)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-y (2S)-N-ethyl-N-methyl-2-[(4R)-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)	3.28	12.02	-23.01	1	7	0	73	432.524	6	↓ MOL2 SDF SMILES Flexibase

35636402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2R)-N-isobutyl-2-[(4S)-1-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)	4.68	12.4	-20.76	2	7	0	82	514.548	8	↓ MOL2 SDF SMILES Flexibase

35636404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2S)-N-isobutyl-2-[(4S)-1-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)	4.68	12.39	-21.04	2	7	0	82	514.548	8	↓ MOL2 SDF SMILES Flexibase

35636406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[(4R)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2R)-N-isobutyl-2-[(4R)-1-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)	4.68	12.41	-21.04	2	7	0	82	514.548	8	↓ MOL2 SDF SMILES Flexibase

35636408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[(4R)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2S)-N-isobutyl-2-[(4R)-1-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)	4.68	12.4	-20.61	2	7	0	82	514.548	8	↓ MOL2 SDF SMILES Flexibase

35636414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2S)-2-[(4S)-4-(4-chlorophenyl)-…

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)	3.33	9.51	-21.46	2	8	0	91	482.968	8	↓ MOL2 SDF SMILES Flexibase

35636416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2S)-2-[(4R)-4-(4-chlorophenyl)-…

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)	3.33	9.52	-21.34	2	8	0	91	482.968	8	↓ MOL2 SDF SMILES Flexibase

35636418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2R)-2-[(4S)-4-(4-chlorophenyl)-…

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)	3.33	9.52	-19.87	2	8	0	91	482.968	8	↓ MOL2 SDF SMILES Flexibase

35636420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-4-(4-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2 (2R)-2-[(4R)-4-(4-chlorophenyl)-…

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)	3.33	9.53	-20.16	2	8	0	91	482.968	8	↓ MOL2 SDF SMILES Flexibase

35636557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2R)-N-isobutyl-2-[(4S)-1-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)	4.63	11.99	-23.87	2	7	0	82	514.548	8	↓ MOL2 SDF SMILES Flexibase

35636558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2S)-N-isobutyl-2-[(4S)-1-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)	4.63	11.98	-22.69	2	7	0	82	514.548	8	↓ MOL2 SDF SMILES Flexibase

35636560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isobutyl-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2R)-N-isobutyl-2-[(4R)-1-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)	4.63	11.98	-22.8	2	7	0	82	514.548	8	↓ MOL2 SDF SMILES Flexibase

35636562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isobutyl-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4- (2S)-N-isobutyl-2-[(4R)-1-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)	4.63	11.98	-23.77	2	7	0	82	514.548	8	↓ MOL2 SDF SMILES Flexibase

35636563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrr (2S)-N-(2-methoxyethyl)-2-[(4S)-…

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	9.6	-23.67	2	8	0	91	516.52	9	↓ MOL2 SDF SMILES Flexibase

35636564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-methoxyethyl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrr (2S)-N-(2-methoxyethyl)-2-[(4R)-…

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	9.59	-24.56	2	8	0	91	516.52	9	↓ MOL2 SDF SMILES Flexibase

35636565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrr (2R)-N-(2-methoxyethyl)-2-[(4S)-…

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	9.6	-23.13	2	8	0	91	516.52	9	↓ MOL2 SDF SMILES Flexibase

35636567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-methoxyethyl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrr (2R)-N-(2-methoxyethyl)-2-[(4R)-…

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	9.6	-22.02	2	8	0	91	516.52	9	↓ MOL2 SDF SMILES Flexibase

35636695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4S)-1-allyl-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2- (2R)-2-[(4S)-1-allyl-4-(4-chloro…

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)	3.97	10.97	-19.17	2	8	0	91	509.006	10	↓ MOL2 SDF SMILES Flexibase

35636696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4S)-1-allyl-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2- (2S)-2-[(4S)-1-allyl-4-(4-chloro…

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)	3.97	10.96	-20.75	2	8	0	91	509.006	10	↓ MOL2 SDF SMILES Flexibase

35636698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4R)-1-allyl-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2- (2R)-2-[(4R)-1-allyl-4-(4-chloro…

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)	3.97	10.98	-19.48	2	8	0	91	509.006	10	↓ MOL2 SDF SMILES Flexibase

35636700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4R)-1-allyl-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2- (2S)-2-[(4R)-1-allyl-4-(4-chloro…

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)	3.97	10.97	-20.64	2	8	0	91	509.006	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20164
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 = 20164 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20164&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": "20164"        

    });
</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