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

13268427

Analogs

13060346
13060347

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(2-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(2-chlorophenyl)-5-eth…

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)	4.85	10.57	-51.7	1	7	-1	99	413.837	6	↓ MOL2 SDF SMILES Flexibase

13268428

Analogs

13060346
13060347

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(2-chlorophenyl)-5-eth…

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)	4.85	10.55	-51.2	1	7	-1	99	413.837	6	↓ MOL2 SDF SMILES Flexibase

13268431

Analogs

13060348
13060349

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-5-ethoxycarbonyl-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-5-ethoxycarbonyl-6-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)	4.18	10.62	-54.86	1	10	-1	145	424.389	7	↓ MOL2 SDF SMILES Flexibase

13268432

Analogs

13060348
13060349

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-5-ethoxycarbonyl-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-5-ethoxycarbonyl-6-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)	4.18	10.6	-55.04	1	10	-1	145	424.389	7	↓ MOL2 SDF SMILES Flexibase

13268433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-5-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-5-methoxycarbonyl-6-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)	3.81	9.7	-55.41	1	10	-1	145	410.362	6	↓ MOL2 SDF SMILES Flexibase

13268434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-5-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-5-methoxycarbonyl-6-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)	3.81	9.67	-55.64	1	10	-1	145	410.362	6	↓ MOL2 SDF SMILES Flexibase

13268437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-5-(2-methoxyethoxycarbonyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimidin-1-yl]benzo 4-[(4R)-5-(2-methoxyethoxycarbon…

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	9.82	-54.91	1	11	-1	154	454.415	9	↓ MOL2 SDF SMILES Flexibase

13268438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-5-(2-methoxyethoxycarbonyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimidin-1-yl]benzo 4-[(4S)-5-(2-methoxyethoxycarbon…

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	9.84	-55.35	1	11	-1	154	454.415	9	↓ MOL2 SDF SMILES Flexibase

13268439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(4-bromophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(4-bromophenyl)-5-etho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.03	10.58	-51.42	1	7	-1	99	458.288	6	↓ MOL2 SDF SMILES Flexibase

13268440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(4-bromophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(4-bromophenyl)-5-etho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.03	10.56	-51.61	1	7	-1	99	458.288	6	↓ MOL2 SDF SMILES Flexibase

13268441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(4-bromophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(4-bromophenyl)-5-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)	4.66	9.64	-51.82	1	7	-1	99	444.261	5	↓ MOL2 SDF SMILES Flexibase

13268442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(4-bromophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(4-bromophenyl)-5-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)	4.66	9.63	-51.86	1	7	-1	99	444.261	5	↓ MOL2 SDF SMILES Flexibase

13268443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(4-chlorophenyl)-5-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)	4.53	9.53	-51.89	1	7	-1	99	399.81	5	↓ MOL2 SDF SMILES Flexibase

13268444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(4-chlorophenyl)-5-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)	4.53	9.52	-51.94	1	7	-1	99	399.81	5	↓ MOL2 SDF SMILES Flexibase

13268447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(4-chlorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benz 4-[(4R)-4-(4-chlorophenyl)-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)	4.32	9.66	-51.95	1	8	-1	108	443.863	8	↓ MOL2 SDF SMILES Flexibase

13268448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(4-chlorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benz 4-[(4S)-4-(4-chlorophenyl)-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)	4.32	9.68	-52.54	1	8	-1	108	443.863	8	↓ MOL2 SDF SMILES Flexibase

13268449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(4-fluorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(4-fluorophenyl)-5-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)	4.01	9.08	-52.42	1	7	-1	99	383.355	5	↓ MOL2 SDF SMILES Flexibase

13268450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(4-fluorophenyl)-5-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)	4.01	9.07	-52.49	1	7	-1	99	383.355	5	↓ MOL2 SDF SMILES Flexibase

13268457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benz 4-[(4R)-4-[2-(difluoromethoxy)ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	10.45	-52.34	1	8	-1	108	445.398	8	↓ MOL2 SDF SMILES Flexibase

13268458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benz 4-[(4S)-4-[2-(difluoromethoxy)ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	10.43	-52.17	1	8	-1	108	445.398	8	↓ MOL2 SDF SMILES Flexibase

13268459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]ben 4-[(4R)-4-[2-(difluoromethoxy)ph…

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	8.25	-53.22	1	8	-1	108	431.371	7	↓ MOL2 SDF SMILES Flexibase

13268460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]ben 4-[(4S)-4-[2-(difluoromethoxy)ph…

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	8.22	-53.14	1	8	-1	108	431.371	7	↓ MOL2 SDF SMILES Flexibase

13268463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-[2-(difluoromethoxy)phenyl]-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidi 4-[(4R)-4-[2-(difluoromethoxy)ph…

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)	4.21	9.14	-54.75	1	9	-1	117	475.424	10	↓ MOL2 SDF SMILES Flexibase

13268464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-[2-(difluoromethoxy)phenyl]-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidi 4-[(4S)-4-[2-(difluoromethoxy)ph…

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)	4.21	9.13	-54.26	1	9	-1	117	475.424	10	↓ MOL2 SDF SMILES Flexibase

13268465

Analogs

13060369
13060370

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(3-bromophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(3-bromophenyl)-5-etho…

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	10.56	-50.2	1	7	-1	99	458.288	6	↓ MOL2 SDF SMILES Flexibase

13268466

Analogs

13060369
13060370

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(3-bromophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(3-bromophenyl)-5-etho…

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	10.54	-53.61	1	7	-1	99	458.288	6	↓ MOL2 SDF SMILES Flexibase

13268467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(3-bromophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(3-bromophenyl)-5-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)	4.63	9.62	-50.53	1	7	-1	99	444.261	5	↓ MOL2 SDF SMILES Flexibase

13268468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(3-bromophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(3-bromophenyl)-5-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)	4.63	9.75	-53.7	1	7	-1	99	444.261	5	↓ MOL2 SDF SMILES Flexibase

13268469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(2,4-dichlorophenyl)-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)	5.51	11.08	-50.27	1	7	-1	99	448.282	6	↓ MOL2 SDF SMILES Flexibase

13268470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(2,4-dichlorophenyl)-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)	5.51	10.55	-49.32	1	7	-1	99	448.282	6	↓ MOL2 SDF SMILES Flexibase

13268471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(2,4-dichlorophenyl)-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)	5.13	9.61	-49.55	1	7	-1	99	434.255	5	↓ MOL2 SDF SMILES Flexibase

13268472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(2,4-dichlorophenyl)-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)	5.13	9.58	-49.51	1	7	-1	99	434.255	5	↓ MOL2 SDF SMILES Flexibase

13268473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(2,4-dichlorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl] 4-[(4S)-4-(2,4-dichlorophenyl)-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)	4.93	10.25	-51.23	1	8	-1	108	478.308	8	↓ MOL2 SDF SMILES Flexibase

13268474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(2,4-dichlorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl] 4-[(4R)-4-(2,4-dichlorophenyl)-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)	4.93	10.27	-51.45	1	8	-1	108	478.308	8	↓ MOL2 SDF SMILES Flexibase

13268477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(2,4-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl] 4-[(4S)-4-(2,4-difluorophenyl)-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)	3.90	9.57	-52.33	1	8	-1	108	445.398	8	↓ MOL2 SDF SMILES Flexibase

13268478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(2,4-difluorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl] 4-[(4R)-4-(2,4-difluorophenyl)-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)	3.90	9.55	-52.08	1	8	-1	108	445.398	8	↓ MOL2 SDF SMILES Flexibase

13268481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(2,3-dichlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(2,3-dichlorophenyl)-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)	5.48	11.03	-51.52	1	7	-1	99	448.282	6	↓ MOL2 SDF SMILES Flexibase

13268482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(2,3-dichlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(2,3-dichlorophenyl)-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)	5.48	11	-51.09	1	7	-1	99	448.282	6	↓ MOL2 SDF SMILES Flexibase

13268483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(2,3-dichlorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(2,3-dichlorophenyl)-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)	5.11	9.54	-50.44	1	7	-1	99	434.255	5	↓ MOL2 SDF SMILES Flexibase

13268484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(2,3-dichlorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(2,3-dichlorophenyl)-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)	5.11	9.49	-50.47	1	7	-1	99	434.255	5	↓ MOL2 SDF SMILES Flexibase

13268485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(3,4-dichlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(3,4-dichlorophenyl)-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)	5.51	11.03	-53.04	1	7	-1	99	448.282	6	↓ MOL2 SDF SMILES Flexibase

13268486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(3,4-dichlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(3,4-dichlorophenyl)-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)	5.51	10.96	-50.39	1	7	-1	99	448.282	6	↓ MOL2 SDF SMILES Flexibase

13268487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(3,4-dichlorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4R)-4-(3,4-dichlorophenyl)-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)	5.13	10.11	-50.68	1	7	-1	99	434.255	5	↓ MOL2 SDF SMILES Flexibase

13268488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(3,4-dichlorophenyl)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl]benzoic 4-[(4S)-4-(3,4-dichlorophenyl)-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)	5.13	9.99	-50.8	1	7	-1	99	434.255	5	↓ MOL2 SDF SMILES Flexibase

13268489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-4-(3,4-dichlorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl] 4-[(4R)-4-(3,4-dichlorophenyl)-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)	4.93	10.12	-53.62	1	8	-1	108	478.308	8	↓ MOL2 SDF SMILES Flexibase

13268490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-4-(3,4-dichlorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydropyrimidin-1-yl] 4-[(4S)-4-(3,4-dichlorophenyl)-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)	4.93	10.1	-50.71	1	8	-1	108	478.308	8	↓ MOL2 SDF SMILES Flexibase

13268491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-5-ethoxycarbonyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-1-yl]benz 4-[(4R)-5-ethoxycarbonyl-6-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)	5.10	10.83	-50.42	1	7	-1	99	447.389	7	↓ MOL2 SDF SMILES Flexibase

13268492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-1-yl]benz 4-[(4S)-5-ethoxycarbonyl-6-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)	5.10	10.95	-51.55	1	7	-1	99	447.389	7	↓ MOL2 SDF SMILES Flexibase

13268493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-1-yl]ben 4-[(4R)-5-methoxycarbonyl-6-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)	4.72	10.01	-50.8	1	7	-1	99	433.362	6	↓ MOL2 SDF SMILES Flexibase

13268494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-1-yl]ben 4-[(4S)-5-methoxycarbonyl-6-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)	4.72	10.02	-50.8	1	7	-1	99	433.362	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 125061
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 = 125061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=125061&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": "125061"        

    });
</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