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

49543834

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)	3.68	11.65	-15.66	0	6	0	69	430.432	5	↓ MOL2 SDF SMILES Flexibase

49543835

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)	3.68	11.69	-15.43	0	6	0	69	430.432	5	↓ MOL2 SDF SMILES Flexibase

49543838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dion (7S)-7-(3,4-dimethoxyphenyl)-4-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	9.71	-14.28	0	6	0	61	414.458	4	↓ MOL2 SDF SMILES Flexibase

49543840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dion (7R)-7-(3,4-dimethoxyphenyl)-4-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	9.76	-13.22	0	6	0	61	414.458	4	↓ MOL2 SDF SMILES Flexibase

49543848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(3-chloro-4-fluoro-phenyl)-7-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2, (7S)-4-(3-chloro-4-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)	4.39	10.31	-12.55	0	5	0	52	418.877	3	↓ MOL2 SDF SMILES Flexibase

49543850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(3-chloro-4-fluoro-phenyl)-7-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2, (7R)-4-(3-chloro-4-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)	4.39	10.35	-11.26	0	5	0	52	418.877	3	↓ MOL2 SDF SMILES Flexibase

49543894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-7-(2-chlorophenyl)-4-(4-chl…

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)	4.87	11.39	-8.24	0	4	0	42	405.306	2	↓ MOL2 SDF SMILES Flexibase

49543896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-7-(2-chlorophenyl)-4-(4-chl…

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)	4.87	11.44	-8.62	0	4	0	42	405.306	2	↓ MOL2 SDF SMILES Flexibase

49543914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(4-chlorophenyl)-3-methyl-7-(2,3,4-trifluorophenyl)-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-di (7S)-4-(4-chlorophenyl)-3-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)	4.59	11.11	-10.19	0	4	0	42	424.831	2	↓ MOL2 SDF SMILES Flexibase

49543915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(4-chlorophenyl)-3-methyl-7-(2,3,4-trifluorophenyl)-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-di (7R)-4-(4-chlorophenyl)-3-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)	4.59	11.15	-12.4	0	4	0	42	424.831	2	↓ MOL2 SDF SMILES Flexibase

49543986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(3,4-difluorophenyl)-3-methyl-7-phenyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-4-(3,4-difluorophenyl)-3-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	10.57	-10.96	0	4	0	42	372.396	2	↓ MOL2 SDF SMILES Flexibase

49543988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(3,4-difluorophenyl)-3-methyl-7-phenyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-4-(3,4-difluorophenyl)-3-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	10.61	-9.96	0	4	0	42	372.396	2	↓ MOL2 SDF SMILES Flexibase

49544015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2,5-dimethoxyphenyl)-3-methyl-4-phenyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-7-(2,5-dimethoxyphenyl)-3-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	9.12	-12.74	0	6	0	61	396.468	4	↓ MOL2 SDF SMILES Flexibase

49544018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2,5-dimethoxyphenyl)-3-methyl-4-phenyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-7-(2,5-dimethoxyphenyl)-3-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	9.16	-11.16	0	6	0	61	396.468	4	↓ MOL2 SDF SMILES Flexibase

49544031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	11.92	-13.92	0	6	0	69	446.887	5	↓ MOL2 SDF SMILES Flexibase

49544034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	11.98	-13.95	0	6	0	69	446.887	5	↓ MOL2 SDF SMILES Flexibase

49544091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2-chloro-6-fluoro-phenyl)-4-(4-fluorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5 (7S)-7-(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)	4.47	10.93	-9.75	0	4	0	42	406.841	2	↓ MOL2 SDF SMILES Flexibase

49544093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-chloro-6-fluoro-phenyl)-4-(4-fluorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5 (7R)-7-(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)	4.47	10.97	-8.97	0	4	0	42	406.841	2	↓ MOL2 SDF SMILES Flexibase

49544154

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)	3.42	11.53	-14.19	0	6	0	69	394.452	5	↓ MOL2 SDF SMILES Flexibase

49544157

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)	3.42	11.57	-13.26	0	6	0	69	394.452	5	↓ MOL2 SDF SMILES Flexibase

49544188

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)	3.77	11.66	-13.79	0	6	0	69	448.422	5	↓ MOL2 SDF SMILES Flexibase

49544190

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)	3.77	11.7	-14.62	0	6	0	69	448.422	5	↓ MOL2 SDF SMILES Flexibase

49544252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-isobutoxyphenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-7-(4-isobutoxyphenyl)-4-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.80	11.44	-13.26	0	6	0	61	438.549	6	↓ MOL2 SDF SMILES Flexibase

49544254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(4-isobutoxyphenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-7-(4-isobutoxyphenyl)-4-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.80	11.46	-11.13	0	6	0	61	438.549	6	↓ MOL2 SDF SMILES Flexibase

49544269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-[3-(difluoromethoxy)phenyl]-3-methyl-4-phenyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-7-[3-(difluoromethoxy)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)	4.15	10.02	-13.74	0	5	0	52	402.422	4	↓ MOL2 SDF SMILES Flexibase

49544270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-[3-(difluoromethoxy)phenyl]-3-methyl-4-phenyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-7-[3-(difluoromethoxy)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)	4.15	10.07	-12.45	0	5	0	52	402.422	4	↓ MOL2 SDF SMILES Flexibase

49544317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dio (7S)-7-(3,4-dimethoxyphenyl)-4-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	8.94	-15.18	0	7	0	70	426.494	5	↓ MOL2 SDF SMILES Flexibase

49544319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dio (7R)-7-(3,4-dimethoxyphenyl)-4-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.27	8.98	-14.04	0	7	0	70	426.494	5	↓ MOL2 SDF SMILES Flexibase

49544441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3-chloro-4-fluoro-phenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2, (7S)-7-(3-chloro-4-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)	4.39	10.3	-12.71	0	5	0	52	418.877	3	↓ MOL2 SDF SMILES Flexibase

49544442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3-chloro-4-fluoro-phenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2, (7R)-7-(3-chloro-4-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)	4.39	10.34	-12.35	0	5	0	52	418.877	3	↓ MOL2 SDF SMILES Flexibase

49544518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dion (7S)-4-(4-chlorophenyl)-7-(3,4-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)	3.89	10.17	-13.93	0	6	0	61	430.913	4	↓ MOL2 SDF SMILES Flexibase

49544520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dion (7R)-4-(4-chlorophenyl)-7-(3,4-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)	3.89	10.21	-12.9	0	6	0	61	430.913	4	↓ MOL2 SDF SMILES Flexibase

49544627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3-bromophenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-7-(3-bromophenyl)-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)	4.41	10.36	-10.95	0	5	0	52	445.338	3	↓ MOL2 SDF SMILES Flexibase

49544629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3-bromophenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-7-(3-bromophenyl)-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)	4.41	10.4	-10.48	0	5	0	52	445.338	3	↓ MOL2 SDF SMILES Flexibase

49544812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-3-methyl-4-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-3-methyl-4-phenyl-7-(2,3,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	9.73	-12.84	0	7	0	70	426.494	5	↓ MOL2 SDF SMILES Flexibase

49544814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-3-methyl-4-phenyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-3-methyl-4-phenyl-7-(2,3,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	9.78	-12.91	0	7	0	70	426.494	5	↓ MOL2 SDF SMILES Flexibase

49544824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-3-methyl-7-(4-methylsulfanylphenyl)-4-phenyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-3-methyl-7-(4-methylsulfany…

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)	4.00	11.47	-13.05	0	4	0	42	382.51	3	↓ MOL2 SDF SMILES Flexibase

49544826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-3-methyl-7-(4-methylsulfanylphenyl)-4-phenyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-3-methyl-7-(4-methylsulfany…

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)	4.00	11.5	-10.92	0	4	0	42	382.51	3	↓ MOL2 SDF SMILES Flexibase

49544877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(4-fluorophenyl)-3-methyl-7-[2-(trifluoromethoxy)phenyl]-6,7-dihydrothiazolo[4,5-b]pyridine-2 (7S)-4-(4-fluorophenyl)-3-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)	4.65	10.41	-8.78	0	5	0	52	438.402	4	↓ MOL2 SDF SMILES Flexibase

49544879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(4-fluorophenyl)-3-methyl-7-[2-(trifluoromethoxy)phenyl]-6,7-dihydrothiazolo[4,5-b]pyridine-2 (7R)-4-(4-fluorophenyl)-3-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)	4.65	10.44	-9.55	0	5	0	52	438.402	4	↓ MOL2 SDF SMILES Flexibase

49544918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-3-methyl-7-phenyl-4-(3,4,5-trimethoxyphenyl)-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-3-methyl-7-phenyl-4-(3,4,5-…

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)	3.19	9.58	-14.07	0	7	0	70	426.494	5	↓ MOL2 SDF SMILES Flexibase

49544921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-3-methyl-7-phenyl-4-(3,4,5-trimethoxyphenyl)-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-3-methyl-7-phenyl-4-(3,4,5-…

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)	3.19	9.62	-12.43	0	7	0	70	426.494	5	↓ MOL2 SDF SMILES Flexibase

49544943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-[3-(difluoromethoxy)phenyl]-4-(3-fluorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2, (7S)-7-[3-(difluoromethoxy)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)	4.29	10.1	-13.8	0	5	0	52	420.412	4	↓ MOL2 SDF SMILES Flexibase

49544945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-[3-(difluoromethoxy)phenyl]-4-(3-fluorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2, (7R)-7-[3-(difluoromethoxy)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)	4.29	10.14	-12.91	0	5	0	52	420.412	4	↓ MOL2 SDF SMILES Flexibase

49544952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(2-chloro-6-fluoro-phenyl)-4-(4-chlorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5 (7S)-7-(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)	4.99	11.38	-9.41	0	4	0	42	423.296	2	↓ MOL2 SDF SMILES Flexibase

49544954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-chloro-6-fluoro-phenyl)-4-(4-chlorophenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5 (7R)-7-(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)	4.99	11.42	-8.7	0	4	0	42	423.296	2	↓ MOL2 SDF SMILES Flexibase

49545006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-4-(4-methoxyphenyl)-3-methyl-7-(4-methylsulfanylphenyl)-6,7-dihydrothiazolo[4,5-b]pyridine-2,5- (7S)-4-(4-methoxyphenyl)-3-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	10.77	-13.64	0	5	0	52	412.536	4	↓ MOL2 SDF SMILES Flexibase

49545008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-4-(4-methoxyphenyl)-3-methyl-7-(4-methylsulfanylphenyl)-6,7-dihydrothiazolo[4,5-b]pyridine-2,5- (7R)-4-(4-methoxyphenyl)-3-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	10.8	-11.41	0	5	0	52	412.536	4	↓ MOL2 SDF SMILES Flexibase

49545050

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3-methoxyphenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7S)-7-(3-methoxyphenyl)-4-(4-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	9.04	-11.97	0	6	0	61	396.468	4	↓ MOL2 SDF SMILES Flexibase

49545052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3-methoxyphenyl)-4-(4-methoxyphenyl)-3-methyl-6,7-dihydrothiazolo[4,5-b]pyridine-2,5-dione (7R)-7-(3-methoxyphenyl)-4-(4-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	9.07	-11.19	0	6	0	61	396.468	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 582442
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 = 582442 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=582442&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": "582442"        

    });
</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