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

40344830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.03	10.26	-13.67	1	7	0	77	473.916	5	↓ MOL2 SDF SMILES Flexibase

40344778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.01	10.26	-11.67	1	7	0	77	473.916	5	↓ MOL2 SDF SMILES Flexibase

40344777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.01	10.76	-11.48	1	7	0	77	473.916	5	↓ MOL2 SDF SMILES Flexibase

40344722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.99	10.19	-9.87	1	7	0	77	473.916	5	↓ MOL2 SDF SMILES Flexibase

40344721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.99	10.74	-11.16	1	7	0	77	473.916	5	↓ MOL2 SDF SMILES Flexibase

40344670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyr (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.07	8.65	-18.51	2	9	0	106	499.523	7	↓ MOL2 SDF SMILES Flexibase

40344669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-hydroxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyr (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.07	7.33	-15.38	2	9	0	106	499.523	7	↓ MOL2 SDF SMILES Flexibase

40344618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.76	10.82	-14.88	1	8	0	86	483.524	7	↓ MOL2 SDF SMILES Flexibase

40344617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.76	9.6	-13.44	1	8	0	86	483.524	7	↓ MOL2 SDF SMILES Flexibase

40344510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.79	10.83	-17.01	1	8	0	86	483.524	7	↓ MOL2 SDF SMILES Flexibase

40344509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.79	9.6	-16.11	1	8	0	86	483.524	7	↓ MOL2 SDF SMILES Flexibase

40344829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c] (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.03	10.77	-12.04	1	7	0	77	473.916	5	↓ MOL2 SDF SMILES Flexibase

40344562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyr (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.38	10.72	-18.22	1	9	0	95	513.55	8	↓ MOL2 SDF SMILES Flexibase

40344561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methoxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihydropyr (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.38	9.39	-15.16	1	9	0	95	513.55	8	↓ MOL2 SDF SMILES Flexibase

40344880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3, (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.64	10.7	-9.65	1	7	0	77	508.361	5	↓ MOL2 SDF SMILES Flexibase

40344458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihyd (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	3.71	6.94	-17.77	2	10	0	115	515.522	7	↓ MOL2 SDF SMILES Flexibase

40344457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(4-methoxyphenyl)-1,4-dihyd (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	3.71	7.16	-15.57	2	10	0	115	515.522	7	↓ MOL2 SDF SMILES Flexibase

40344879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3, (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.64	11.26	-10.7	1	7	0	77	508.361	5	↓ MOL2 SDF SMILES Flexibase

40336377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.75	10.74	-14.36	1	6	0	67	423.472	4	↓ MOL2 SDF SMILES Flexibase

40336379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(p-tolyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.75	11.97	-14.96	1	6	0	67	423.472	4	↓ MOL2 SDF SMILES Flexibase

40336479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4R)-5-(1,3-benzodioxol-5-ylmeth…

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	11.66	-15.58	1	9	0	113	454.442	5	↓ MOL2 SDF SMILES Flexibase

40336481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4S)-5-(1,3-benzodioxol-5-ylmeth…

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	11.16	-18.29	1	9	0	113	454.442	5	↓ MOL2 SDF SMILES Flexibase

40336582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.23	11.66	-13.96	1	9	0	113	454.442	5	↓ MOL2 SDF SMILES Flexibase

40336584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.23	11.15	-12.86	1	9	0	113	454.442	5	↓ MOL2 SDF SMILES Flexibase

40336681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	3.82	8.1	-13.27	2	7	0	88	425.444	4	↓ MOL2 SDF SMILES Flexibase

40336683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	3.82	7.6	-14.36	2	7	0	88	425.444	4	↓ MOL2 SDF SMILES Flexibase

40336784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.21	11.39	-14.23	1	6	0	67	437.499	5	↓ MOL2 SDF SMILES Flexibase

40336786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-on (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.21	12.73	-14.9	1	6	0	67	437.499	5	↓ MOL2 SDF SMILES Flexibase

40336888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-isopropylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol- (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.81	12	-14.23	1	6	0	67	451.526	5	↓ MOL2 SDF SMILES Flexibase

40336890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-isopropylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol- (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	5.81	13.22	-14.81	1	6	0	67	451.526	5	↓ MOL2 SDF SMILES Flexibase

40336988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.36	9.37	-16.13	1	7	0	77	439.471	5	↓ MOL2 SDF SMILES Flexibase

40336990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6- (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.36	10.6	-16.93	1	7	0	77	439.471	5	↓ MOL2 SDF SMILES Flexibase

40337100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyr (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.73	11.09	-15.78	1	6	0	67	455.539	5	↓ MOL2 SDF SMILES Flexibase

40337102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyr (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.73	12.33	-16.61	1	6	0	67	455.539	5	↓ MOL2 SDF SMILES Flexibase

40337194

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazo (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.34	9.19	-13.07	1	8	0	86	469.497	6	↓ MOL2 SDF SMILES Flexibase

40337196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazo (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.34	10.13	-18.44	1	8	0	86	469.497	6	↓ MOL2 SDF SMILES Flexibase

40337294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazo (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	3.95	9.19	-14.86	1	8	0	86	469.497	6	↓ MOL2 SDF SMILES Flexibase

40337296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazo (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	3.95	10.5	-18.05	1	8	0	86	469.497	6	↓ MOL2 SDF SMILES Flexibase

40337401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-phenyl-1,4-dihydropyrrolo[3 (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	3.65	7.33	-17.17	2	9	0	106	485.496	6	↓ MOL2 SDF SMILES Flexibase

40337403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-phenyl-1,4-dihydropyrrolo[3 (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	3.65	8.31	-20.14	2	9	0	106	485.496	6	↓ MOL2 SDF SMILES Flexibase

40337508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.73	10.3	-15.97	1	7	0	77	453.498	6	↓ MOL2 SDF SMILES Flexibase

40337510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.73	11.53	-16.78	1	7	0	77	453.498	6	↓ MOL2 SDF SMILES Flexibase

40337614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methoxy-phenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c] (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.32	10.11	-14.73	1	8	0	86	483.524	7	↓ MOL2 SDF SMILES Flexibase

40337616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methoxy-phenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c] (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.32	11.42	-17.87	1	8	0	86	483.524	7	↓ MOL2 SDF SMILES Flexibase

40337725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.71	10.3	-12.78	1	7	0	77	453.498	6	↓ MOL2 SDF SMILES Flexibase

40337727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.71	11.52	-14.23	1	7	0	77	453.498	6	↓ MOL2 SDF SMILES Flexibase

40337824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-hydroxy-phenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c] (4R)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.01	8.03	-15.06	2	8	0	97	469.497	6	↓ MOL2 SDF SMILES Flexibase

40337826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-hydroxy-phenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c] (4S)-5-(1,3-benzodioxol-5-ylmeth…

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)	4.01	9.35	-18.32	2	8	0	97	469.497	6	↓ MOL2 SDF SMILES Flexibase

40337929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4S)-5-(1,3-benzodioxol-5-ylmeth…

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	11.65	-13.25	1	6	0	67	443.89	4	↓ MOL2 SDF SMILES Flexibase

40337931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-o (4R)-5-(1,3-benzodioxol-5-ylmeth…

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	10.89	-9.4	1	6	0	67	443.89	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17877
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 = 17877 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17877&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": "17877"        

    });
</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