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

20890697

Analogs

20890701
35373066
35373068

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-naphthyl)-5,7-dihydro-4H-pyrazolo[4,5-e]pyridin-6- (4R)-1-(4,6-dimethylpyrimidin-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)	3.45	12.95	-13.68	1	6	0	73	383.455	2	↓ MOL2 SDF SMILES Flexibase

20890701

Analogs

35373066
35373068
20890697

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(1-naphthyl)-5,7-dihydro-4H-pyrazolo[4,5-e]pyridin-6- (4S)-1-(4,6-dimethylpyrimidin-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)	3.45	13.12	-17.16	1	6	0	73	383.455	2	↓ MOL2 SDF SMILES Flexibase

20890720

Analogs

20890723

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(2-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4R)-7-[(2-chlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	14.42	-14.5	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890723

Analogs

20890720

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(2-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4S)-7-[(2-chlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	14.68	-17.72	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890727

Analogs

20890730
8654656
8654657

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4R)-7-[(4-chlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	14.97	-13	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890730

Analogs

8654656
8654657

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4S)-7-[(4-chlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	16.2	-15.75	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890734

Analogs

20890735

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(3-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4R)-7-[(3-chlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	15.93	-12.6	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890735

Analogs

20890734

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(3-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-4,5-dihydropyrazolo (4S)-7-[(3-chlorophenyl)methyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	16.12	-15.57	0	6	0	64	457.965	4	↓ MOL2 SDF SMILES Flexibase

20890739

Analogs

20890743

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-(o-tolylmethyl)-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e (4S)-1-(4,6-dimethylpyrimidin-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)	4.11	14.81	-18.01	0	6	0	64	451.574	4	↓ MOL2 SDF SMILES Flexibase

20890743

Analogs

20890739

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-(o-tolylmethyl)-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e (4R)-1-(4,6-dimethylpyrimidin-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)	4.11	14.8	-14.41	0	6	0	64	451.574	4	↓ MOL2 SDF SMILES Flexibase

20890747

Analogs

20890750
21177052
21177056
8654633
8654634

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-(m-tolylmethyl)-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e (4S)-1-(4,6-dimethylpyrimidin-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)	4.14	16.04	-18.43	0	6	0	64	451.574	4	↓ MOL2 SDF SMILES Flexibase

20890750

Analogs

21177052
21177056
8654633
8654634

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-(m-tolylmethyl)-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e (4R)-1-(4,6-dimethylpyrimidin-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)	4.14	16.34	-14.44	0	6	0	64	451.574	4	↓ MOL2 SDF SMILES Flexibase

20890754

Analogs

20890757

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(2-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,5-dihyd (4R)-7-[(2-chlorophenyl)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)	4.06	14.53	-15.12	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890757

Analogs

20890754

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(2-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,5-dihyd (4S)-7-[(2-chlorophenyl)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)	4.06	14.73	-18.97	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890761

Analogs

20890765
20890777
20890781

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-[(3-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,5-dihyd (4R)-7-[(3-chlorophenyl)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)	4.08	16	-13.51	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890765

Analogs

20890777
20890781
20890761

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-[(3-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3-methyl-4,5-dihyd (4S)-7-[(3-chlorophenyl)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)	4.08	15.85	-19.12	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890769

Analogs

20890773
21177210
21177216
35373092
35373093

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxyphenyl)-3-methyl-7-(m-tolylmethyl)-4,5-dihydropyrazol (4S)-1-(4,6-dimethylpyrimidin-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)	4.12	15.6	-19.33	0	7	0	73	481.6	6	↓ MOL2 SDF SMILES Flexibase

20890773

Analogs

21177210
21177216
35373092
35373093
20890769

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxyphenyl)-3-methyl-7-(m-tolylmethyl)-4,5-dihydropyrazol (4R)-1-(4,6-dimethylpyrimidin-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)	4.12	15.92	-15.31	0	7	0	73	481.6	6	↓ MOL2 SDF SMILES Flexibase

20890777

Analogs

20890781
20890761
20890765

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihyd (4R)-4-(3-chlorophenyl)-1-(4,6-d…

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	14.99	-14.45	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890781

Analogs

20890761
20890765
20890777

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihyd (4S)-4-(3-chlorophenyl)-1-(4,6-d…

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	16.05	-14.86	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890785

Analogs

20890789
9250479
9250480

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihyd (4R)-4-(4-chlorophenyl)-1-(4,6-d…

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	16.01	-13.46	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890789

Analogs

20890785
9250479
9250480

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihyd (4S)-4-(4-chlorophenyl)-1-(4,6-d…

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	16.32	-16.91	0	6	0	64	475.955	4	↓ MOL2 SDF SMILES Flexibase

20890792

Analogs

20890796

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(1,3-benzothiazol-2-yl)-3,7-dimethyl-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e]pyridin-6-one (4S)-1-(1,3-benzothiazol-2-yl)-3…

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	13.24	-17.29	0	5	0	51	388.496	2	↓ MOL2 SDF SMILES Flexibase

20890796

Analogs

20890792

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(1,3-benzothiazol-2-yl)-3,7-dimethyl-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e]pyridin-6-one (4R)-1-(1,3-benzothiazol-2-yl)-3…

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	13.4	-12.76	0	5	0	51	388.496	2	↓ MOL2 SDF SMILES Flexibase

20890799

Analogs

20890803

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-allyl-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e]pyridin-6-one (4S)-7-allyl-1-(1,3-benzothiazol…

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)	4.46	14.71	-15.85	0	5	0	51	414.534	4	↓ MOL2 SDF SMILES Flexibase

20890803

Analogs

20890799

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-allyl-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(p-tolyl)-4,5-dihydropyrazolo[4,5-e]pyridin-6-one (4R)-7-allyl-1-(1,3-benzothiazol…

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)	4.46	14.33	-11.4	0	5	0	51	414.534	4	↓ MOL2 SDF SMILES Flexibase

4170138

Analogs

4170139

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-dimethylaminophenyl)-9-methyl-5,7,8-triazabicyclo[4.3.0]nona-8,10-dien-4-one 2-(4-dimethylaminophenyl)-9-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)	1.57	5.16	-7.54	2	5	0	61	270.336	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.75	4.29	-20.4	2	5	0	64	270.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.11	-48.04	1	5	-1	63	269.328	2	↓ MOL2 SDF SMILES Flexibase

4170139

Analogs

4170138

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-dimethylaminophenyl)-9-methyl-5,7,8-triazabicyclo[4.3.0]nona-8,10-dien-4-one 2-(4-dimethylaminophenyl)-9-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)	1.57	5.34	-10.35	2	5	0	61	270.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	4.26	-53.12	1	5	-1	63	269.328	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	5.19	-36.15	3	5	0	65	271.344	2	↓ MOL2 SDF SMILES Flexibase

65331141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(2-chloro-6-fluoro-phenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-4-(2-chloro-6-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)	3.33	9.77	-10.26	1	4	0	47	341.773	2	↓ MOL2 SDF SMILES Flexibase

65331146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(1-naphthyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-4-(1-naphthyl)-1-phenyl-5,7…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	11.25	-11.48	1	4	0	47	339.398	2	↓ MOL2 SDF SMILES Flexibase

65331147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(1-naphthyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-4-(1-naphthyl)-1-phenyl-5,7…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	11.35	-11.41	1	4	0	47	339.398	2	↓ MOL2 SDF SMILES Flexibase

65331166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-allyloxyphenyl)-1-(3-chlorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-4-(2-allyloxyphenyl)-1-(3-c…

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)	4.11	10.57	-9.21	1	5	0	56	379.847	5	↓ MOL2 SDF SMILES Flexibase

65331185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(3-chlorophenyl)-4-(4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-1-(3-chlorophenyl)-4-(4-pro…

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)	4.39	10.79	-12.78	1	5	0	56	381.863	5	↓ MOL2 SDF SMILES Flexibase

65492637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R)-4-(3,5-dimethylbenzofuran-2-yl)-N-methyl-6-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3 (3aR,4R)-4-(3,5-dimethylbenzofur…

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)	2.04	4.49	-12.89	3	7	0	100	338.367	2	↓ MOL2 SDF SMILES Flexibase

65492639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S)-4-(3,5-dimethylbenzofuran-2-yl)-N-methyl-6-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3 (3aR,4S)-4-(3,5-dimethylbenzofur…

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)	2.04	5.1	-11.4	3	7	0	100	338.367	2	↓ MOL2 SDF SMILES Flexibase

65493629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(E)-2-(2-furyl)-1-methyl-vinyl]-1-methyl-3-(2-pyridyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin (4S)-4-[(E)-2-(2-furyl)-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)	2.22	7.8	-12.01	1	6	0	73	334.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	8.08	-41.07	2	6	1	74	335.387	3	↓ MOL2 SDF SMILES Flexibase

65493630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(E)-2-(2-furyl)-1-methyl-vinyl]-1-methyl-3-(2-pyridyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin (4R)-4-[(E)-2-(2-furyl)-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)	2.22	7.49	-9.75	1	6	0	73	334.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	7.67	-34.1	2	6	1	74	335.387	3	↓ MOL2 SDF SMILES Flexibase

65496266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S)-4-[4-(3-hydroxyprop-1-ynyl)-2-thienyl]-3-(4-methoxyphenyl)-3a,4,5,7-tetrahydropyrazolo[3,4- (3aR,4S)-4-[4-(3-hydroxyprop-1-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	4.78	-12.83	3	6	0	87	379.441	3	↓ MOL2 SDF SMILES Flexibase

65497957

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)	2.02	4.63	-14.53	3	8	0	117	364.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	5.27	-66.15	1	8	-1	116	363.353	4	↓ MOL2 SDF SMILES Flexibase

65497962

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)	2.02	4.17	-13.64	3	8	0	117	364.361	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	5.43	-52.27	1	8	-1	116	363.353	4	↓ MOL2 SDF SMILES Flexibase

65499100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-isopropyl-3-methyl-4-[2-(m-tolyl)pyrimidin-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-1-isopropyl-3-methyl-4-[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)	2.70	9.39	-10.66	1	6	0	73	361.449	3	↓ MOL2 SDF SMILES Flexibase

65501156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chloro-5-fluoro-4-methoxy-phenyl)-3-isopropyl-1-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyrid (4S)-4-(3-chloro-5-fluoro-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)	3.35	7.46	-12.59	1	5	0	56	351.809	3	↓ MOL2 SDF SMILES Flexibase

65503271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-aminocyclohexyl)-1-cyclohexyl-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-4-(4-aminocyclohexyl)-1-cyc…

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)	2.02	6.91	-48.42	4	5	1	75	331.484	2	↓ MOL2 SDF SMILES Flexibase

65503275

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-aminocyclohexyl)-1-cyclohexyl-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-4-(4-aminocyclohexyl)-1-cyc…

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)	2.02	6.84	-48.46	4	5	1	75	331.484	2	↓ MOL2 SDF SMILES Flexibase

65504418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-fluoro-2-hydroxy-phenyl)-3-methyl-1-propyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-4-(4-fluoro-2-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)	2.49	4.91	-8.84	2	5	0	67	303.337	3	↓ MOL2 SDF SMILES Flexibase

65506093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-cyclohexyl-3-hydroxy-4-(2-isopropylpyrimidin-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-on (4R)-1-cyclohexyl-3-hydroxy-4-(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)	2.58	3.59	-9.81	2	7	0	93	355.442	3	↓ MOL2 SDF SMILES Flexibase

65506096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-cyclohexyl-3-hydroxy-4-(2-isopropylpyrimidin-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-on (4S)-1-cyclohexyl-3-hydroxy-4-(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)	2.58	3.6	-11.17	2	7	0	93	355.442	3	↓ MOL2 SDF SMILES Flexibase

65506661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-aminocyclohexyl)-1-methyl-3-(2-pyridyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-4-(4-aminocyclohexyl)-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)	0.42	5.02	-48.76	4	6	1	87	326.424	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	5.04	-99.9	5	6	2	89	327.432	2	↓ MOL2 SDF SMILES Flexibase

65506663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-aminocyclohexyl)-1-methyl-3-(2-pyridyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-4-(4-aminocyclohexyl)-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)	0.42	4.85	-43.84	4	6	1	87	326.424	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	5.28	-112.98	5	6	2	89	327.432	2	↓ MOL2 SDF SMILES Flexibase

65526257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-cyclopropyl-1-methyl-4-(3-methylbenzothiophen-2-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-o (4R)-3-cyclopropyl-1-methyl-4-(3…

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)	3.48	9.91	-13.04	1	4	0	47	337.448	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76239
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 = 76239 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76239&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": "76239"        

    });
</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