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

40344802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-chlorophenyl)-5-(2-fur…

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)	4.40	9.9	-13.47	1	6	0	71	419.868	5	↓ MOL2 SDF SMILES Flexibase

40344801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-chlorophenyl)-5-(2-fur…

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)	4.40	10.23	-12.22	1	6	0	71	419.868	5	↓ MOL2 SDF SMILES Flexibase

40344748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-chlorophenyl)-5-(2-fur…

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	9.9	-12.02	1	6	0	71	419.868	5	↓ MOL2 SDF SMILES Flexibase

40344747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-chlorophenyl)-5-(2-fur…

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	10.22	-11.23	1	6	0	71	419.868	5	↓ MOL2 SDF SMILES Flexibase

40344854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-dichlorophenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4R)-4-(2,4-dichlorophenyl)-5-(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)	5.01	10.29	-9.86	1	6	0	71	454.313	5	↓ MOL2 SDF SMILES Flexibase

40344535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]py (4R)-4-(4-ethoxy-3-methoxy-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)	3.75	9.32	-12.45	1	8	0	90	459.502	8	↓ MOL2 SDF SMILES Flexibase

40344694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chlorophenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2-chlorophenyl)-5-(2-fur…

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)	4.35	9.78	-10.86	1	6	0	71	419.868	5	↓ MOL2 SDF SMILES Flexibase

40344693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chlorophenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2-chlorophenyl)-5-(2-fur…

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)	4.35	10.2	-11.1	1	6	0	71	419.868	5	↓ MOL2 SDF SMILES Flexibase

40344853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dichlorophenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6 (4S)-4-(2,4-dichlorophenyl)-5-(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)	5.01	10.71	-10.48	1	6	0	71	454.313	5	↓ MOL2 SDF SMILES Flexibase

40344642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]py (4S)-4-(3-ethoxy-4-hydroxy-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)	3.44	8.11	-13.43	2	8	0	101	445.475	7	↓ MOL2 SDF SMILES Flexibase

40344641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]py (4R)-4-(3-ethoxy-4-hydroxy-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)	3.44	7.26	-11.94	2	8	0	101	445.475	7	↓ MOL2 SDF SMILES Flexibase

40344482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethoxyphenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethoxyphenyl)-5-(2-fur…

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)	4.16	10.29	-11.86	1	7	0	81	429.476	7	↓ MOL2 SDF SMILES Flexibase

40344481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxyphenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethoxyphenyl)-5-(2-fur…

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)	4.16	9.52	-11.57	1	7	0	81	429.476	7	↓ MOL2 SDF SMILES Flexibase

40344588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxyphenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-ethoxyphenyl)-5-(2-fur…

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)	4.13	10.28	-10.94	1	7	0	81	429.476	7	↓ MOL2 SDF SMILES Flexibase

40344587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxyphenyl)-5-(2-furylmethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-ethoxyphenyl)-5-(2-fur…

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)	4.13	9.52	-10.59	1	7	0	81	429.476	7	↓ MOL2 SDF SMILES Flexibase

40336423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(2-furylmethyl)-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(2-furylmethyl)-4-(4-nitr…

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)	3.63	11.12	-15.64	1	8	0	108	400.394	5	↓ MOL2 SDF SMILES Flexibase

40336425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(2-furylmethyl)-4-(4-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(2-furylmethyl)-4-(4-nitr…

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)	3.63	10.8	-17.36	1	8	0	108	400.394	5	↓ MOL2 SDF SMILES Flexibase

40336527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(2-furylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(2-furylmethyl)-4-(3-nitr…

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)	3.60	11.12	-13.17	1	8	0	108	400.394	5	↓ MOL2 SDF SMILES Flexibase

40336529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(2-furylmethyl)-4-(3-nitrophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(2-furylmethyl)-4-(3-nitr…

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)	3.60	10.8	-13.22	1	8	0	108	400.394	5	↓ MOL2 SDF SMILES Flexibase

40336629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(2-furylmethyl)-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(2-furylmethyl)-4-(4-hydr…

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)	3.19	7.56	-13.61	2	6	0	82	371.396	4	↓ MOL2 SDF SMILES Flexibase

40336631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(2-furylmethyl)-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(2-furylmethyl)-4-(4-hydr…

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)	3.19	7.25	-14.11	2	6	0	82	371.396	4	↓ MOL2 SDF SMILES Flexibase

40336729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethylphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethylphenyl)-5-(2-fury…

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)	4.58	11.43	-10.11	1	5	0	62	383.451	5	↓ MOL2 SDF SMILES Flexibase

40336731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethylphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethylphenyl)-5-(2-fury…

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)	4.58	12.2	-10.02	1	5	0	62	383.451	5	↓ MOL2 SDF SMILES Flexibase

40336833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(2-furylmethyl)-4-(4-isopropylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(2-furylmethyl)-4-(4-isop…

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)	5.18	11.92	-10.04	1	5	0	62	397.478	5	↓ MOL2 SDF SMILES Flexibase

40336835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(2-furylmethyl)-4-(4-isopropylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(2-furylmethyl)-4-(4-isop…

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)	5.18	12.69	-9.94	1	5	0	62	397.478	5	↓ MOL2 SDF SMILES Flexibase

40336934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(2-furylmethyl)-4-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(2-furylmethyl)-4-(4-meth…

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)	3.72	9.3	-11.6	1	6	0	71	385.423	5	↓ MOL2 SDF SMILES Flexibase

40336936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(2-furylmethyl)-4-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(2-furylmethyl)-4-(4-meth…

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)	3.72	10.06	-11.75	1	6	0	71	385.423	5	↓ MOL2 SDF SMILES Flexibase

40337040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(2-furylmethyl)-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(2-furylmethyl)-4-(4-meth…

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)	4.10	11.01	-11.09	1	5	0	62	401.491	5	↓ MOL2 SDF SMILES Flexibase

40337041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(2-furylmethyl)-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(2-furylmethyl)-4-(4-meth…

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)	4.10	11.78	-11.4	1	5	0	62	401.491	5	↓ MOL2 SDF SMILES Flexibase

40337149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dimethoxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2,4-dimethoxyphenyl)-5-(…

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	8.95	-10.71	1	7	0	81	415.449	6	↓ MOL2 SDF SMILES Flexibase

40337151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2,4-dimethoxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2,4-dimethoxyphenyl)-5-(…

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	9.59	-13.1	1	7	0	81	415.449	6	↓ MOL2 SDF SMILES Flexibase

40337243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3,4-dimethoxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3,4-dimethoxyphenyl)-5-(…

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	9.11	-12.15	1	7	0	81	415.449	6	↓ MOL2 SDF SMILES Flexibase

40337245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3,4-dimethoxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3,4-dimethoxyphenyl)-5-(…

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	9.96	-13.23	1	7	0	81	415.449	6	↓ MOL2 SDF SMILES Flexibase

40337343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(2-furylmethyl)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol- (4R)-5-(2-furylmethyl)-4-(4-hydr…

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	7.01	-13.11	2	8	0	101	431.448	6	↓ MOL2 SDF SMILES Flexibase

40337345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(2-furylmethyl)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol- (4S)-5-(2-furylmethyl)-4-(4-hydr…

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	7.77	-14.85	2	8	0	101	431.448	6	↓ MOL2 SDF SMILES Flexibase

40337450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethoxyphenyl)-5-(2-fur…

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)	4.10	10.23	-11.41	1	6	0	71	399.45	6	↓ MOL2 SDF SMILES Flexibase

40337452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethoxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethoxyphenyl)-5-(2-fur…

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)	4.10	10.99	-11.55	1	6	0	71	399.45	6	↓ MOL2 SDF SMILES Flexibase

40337561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-ethoxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-ethoxy-3-methoxy-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)	3.69	10.02	-11.95	1	7	0	81	429.476	7	↓ MOL2 SDF SMILES Flexibase

40337563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-ethoxy-3-methoxy-phenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-ethoxy-3-methoxy-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)	3.69	10.88	-13.16	1	7	0	81	429.476	7	↓ MOL2 SDF SMILES Flexibase

40337665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-ethoxyphenyl)-5-(2-fur…

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)	4.08	10.23	-9.9	1	6	0	71	399.45	6	↓ MOL2 SDF SMILES Flexibase

40337667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxyphenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-ethoxyphenyl)-5-(2-fur…

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)	4.08	10.99	-10.2	1	6	0	71	399.45	6	↓ MOL2 SDF SMILES Flexibase

40337772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-ethoxy-4-hydroxy-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)	3.38	7.96	-11.53	2	7	0	92	415.449	6	↓ MOL2 SDF SMILES Flexibase

40337774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-ethoxy-4-hydroxy-phenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-ethoxy-4-hydroxy-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)	3.38	8.81	-13.15	2	7	0	92	415.449	6	↓ MOL2 SDF SMILES Flexibase

40337873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chlorophenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2-chlorophenyl)-5-(2-fur…

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)	4.30	11.11	-14.45	1	5	0	62	389.842	4	↓ MOL2 SDF SMILES Flexibase

40337875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-chlorophenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(2-chlorophenyl)-5-(2-fur…

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)	4.30	10.49	-10.42	1	5	0	62	389.842	4	↓ MOL2 SDF SMILES Flexibase

40337981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(3-chlorophenyl)-5-(2-fur…

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	10.91	-10.56	1	5	0	62	389.842	4	↓ MOL2 SDF SMILES Flexibase

40337983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(3-chlorophenyl)-5-(2-fur…

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	10.6	-11.29	1	5	0	62	389.842	4	↓ MOL2 SDF SMILES Flexibase

40338085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-4-(4-chlorophenyl)-5-(2-fur…

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	10.92	-11.85	1	5	0	62	389.842	4	↓ MOL2 SDF SMILES Flexibase

40338087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(4-chlorophenyl)-5-(2-fur…

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	10.6	-13.07	1	5	0	62	389.842	4	↓ MOL2 SDF SMILES Flexibase

40338189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2,4-dichlorophenyl)-5-(2-furylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-4-(2,4-dichlorophenyl)-5-(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)	4.95	11.42	-9.67	1	5	0	62	424.287	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17927
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 = 17927 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17927&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": "17927"        

    });
</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