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

5563869

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)	3.37	9.42	-20.84	3	7	0	89	411.483	7	↓ MOL2 SDF SMILES Flexibase

5563894

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)	3.37	9.31	-20.85	3	7	0	89	411.483	7	↓ MOL2 SDF SMILES Flexibase

1383237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide 4-(4-chlorophenyl)-N-(2,4-dichlo…

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)	5.44	10.19	-10.73	3	4	0	53	426.756	3	↓ MOL2 SDF SMILES Flexibase

1383238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenyl)-N-(2,4-dichlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide 4-(4-chlorophenyl)-N-(2,4-dichlo…

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)	5.44	-3.75	-10.8	3	4	0	53	426.756	3	↓ MOL2 SDF SMILES Flexibase

14251239

Analogs

14251241

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-fluorophenyl)-6-methyl-N-(p-tolyl)-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4R)-4-(3-fluorophenyl)-6-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)	4.07	9.55	-12.83	3	4	0	53	355.438	3	↓ MOL2 SDF SMILES Flexibase

14251241

Analogs

14251239

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-fluorophenyl)-6-methyl-N-(p-tolyl)-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4S)-4-(3-fluorophenyl)-6-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)	4.07	8.97	-13.99	3	4	0	53	355.438	3	↓ MOL2 SDF SMILES Flexibase

14254676

Analogs

14254679

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)-6-methyl-N-phenyl-2-thioxo-3,4-dihydropyrimidine-5-carbox (4R)-4-(3-fluorophenyl)-1-(2-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)	3.85	9.95	-17.78	2	5	0	54	399.491	6	↓ MOL2 SDF SMILES Flexibase

14254679

Analogs

14254676

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)-6-methyl-N-phenyl-2-thioxo-3,4-dihydropyrimidine-5-carbox (4S)-4-(3-fluorophenyl)-1-(2-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)	3.85	9.71	-11.72	2	5	0	54	399.491	6	↓ MOL2 SDF SMILES Flexibase

4889323

Analogs

4889324
1152324

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)-4-(4-isopropylphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxami N-(2,4-dimethylphenyl)-4-(4-isop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.82	-1.72	-11.93	3	4	0	53	393.556	4	↓ MOL2 SDF SMILES Flexibase

4889324

Analogs

1152324

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethylphenyl)-4-(4-isopropylphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxami N-(2,4-dimethylphenyl)-4-(4-isop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.82	-1.93	-11.93	3	4	0	53	393.556	4	↓ MOL2 SDF SMILES Flexibase

52538399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3,4-difluorophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-car (4R)-4-(3,4-difluorophenyl)-N-(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)	4.56	10.04	-15.14	3	4	0	53	387.455	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	9.25	-34.89	2	4	-1	59	386.447	3	↓ MOL2 SDF SMILES Flexibase

52538400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3,4-difluorophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-car (4S)-4-(3,4-difluorophenyl)-N-(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)	4.56	9.88	-15.15	3	4	0	53	387.455	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	9.39	-34.99	2	4	-1	59	386.447	3	↓ MOL2 SDF SMILES Flexibase

52538423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3,4-difluorophenyl)-6-methyl-N-(o-tolyl)-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4R)-4-(3,4-difluorophenyl)-6-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)	4.13	9.32	-14.44	3	4	0	53	373.428	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.49	-34.54	2	4	-1	59	372.42	3	↓ MOL2 SDF SMILES Flexibase

52538424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3,4-difluorophenyl)-6-methyl-N-(o-tolyl)-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4S)-4-(3,4-difluorophenyl)-6-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)	4.13	9.11	-15.64	3	4	0	53	373.428	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.72	-34.9	2	4	-1	59	372.42	3	↓ MOL2 SDF SMILES Flexibase

55043315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(3-cyanophenyl)-3,4-dimethyl-N-(o-tolyl)-2-thioxo-1,6-dihydropyrimidine-5-carboxamide (6R)-6-(3-cyanophenyl)-3,4-dimet…

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)	3.85	10.59	-16.94	2	5	0	68	376.485	3	↓ MOL2 SDF SMILES Flexibase

55043316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-(3-cyanophenyl)-3,4-dimethyl-N-(o-tolyl)-2-thioxo-1,6-dihydropyrimidine-5-carboxamide (6S)-6-(3-cyanophenyl)-3,4-dimet…

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)	3.85	10.73	-17.16	2	5	0	68	376.485	3	↓ MOL2 SDF SMILES Flexibase

55043365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxam (4R)-4-(3-cyanophenyl)-N-(2,4-di…

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)	4.03	10.32	-17.28	3	5	0	77	376.485	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	9.76	-37.64	2	5	-1	83	375.477	3	↓ MOL2 SDF SMILES Flexibase

55043366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxam (4S)-4-(3-cyanophenyl)-N-(2,4-di…

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)	4.03	10.16	-17.67	3	5	0	77	376.485	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	9.65	-37.82	2	5	-1	83	375.477	3	↓ MOL2 SDF SMILES Flexibase

55043373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethyl-phenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidin (4R)-N-(4-fluorophenyl)-4-(4-hyd…

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	7.43	-14.43	4	5	0	73	385.464	3	↓ MOL2 SDF SMILES Flexibase

55043374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(4-fluorophenyl)-4-(4-hydroxy-3,5-dimethyl-phenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidin (4S)-N-(4-fluorophenyl)-4-(4-hyd…

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	6.98	-13.87	4	5	0	73	385.464	3	↓ MOL2 SDF SMILES Flexibase

67116491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-chloro-3-fluoro-phenyl)-6-methyl-N-phenyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4S)-4-(4-chloro-3-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)	4.25	9.07	-13.89	3	4	0	53	375.856	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	8.48	-34.73	2	4	-1	59	374.848	3	↓ MOL2 SDF SMILES Flexibase

67116492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-chloro-3-fluoro-phenyl)-6-methyl-N-phenyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4R)-4-(4-chloro-3-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)	4.25	8.96	-14.54	3	4	0	53	375.856	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	8.45	-34.83	2	4	-1	59	374.848	3	↓ MOL2 SDF SMILES Flexibase

67116511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-chloro-4-hydroxy-phenyl)-N-(4-fluorophenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5- (4S)-4-(3-chloro-4-hydroxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	6.26	-15.99	4	5	0	73	391.855	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	7.03	-45.33	3	5	-1	76	390.847	3	↓ MOL2 SDF SMILES Flexibase

67116512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-chloro-4-hydroxy-phenyl)-N-(4-fluorophenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5- (4R)-4-(3-chloro-4-hydroxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	6.17	-15.75	4	5	0	73	391.855	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	6.93	-46.47	3	5	-1	76	390.847	3	↓ MOL2 SDF SMILES Flexibase

67437353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-fluoro-4-methyl-phenyl)-N-(2-methoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5- (4R)-4-(3-fluoro-4-methyl-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)	4.03	8.73	-12.87	3	5	0	62	385.464	4	↓ MOL2 SDF SMILES Flexibase

67437355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-fluoro-4-methyl-phenyl)-N-(2-methoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5- (4S)-4-(3-fluoro-4-methyl-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)	4.03	8.41	-12.97	3	5	0	62	385.464	4	↓ MOL2 SDF SMILES Flexibase

67437374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-ethylphenyl)-4-(3-fluoro-4-methyl-phenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-ca (4R)-N-(2-ethylphenyl)-4-(3-fluo…

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)	4.88	10.87	-13.62	3	4	0	53	383.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	10.02	-37.89	2	4	-1	59	382.484	4	↓ MOL2 SDF SMILES Flexibase

67437377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-ethylphenyl)-4-(3-fluoro-4-methyl-phenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-ca (4S)-N-(2-ethylphenyl)-4-(3-fluo…

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)	4.88	10.47	-13.81	3	4	0	53	383.492	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	10.06	-37.64	2	4	-1	59	382.484	4	↓ MOL2 SDF SMILES Flexibase

67437426

Analogs

7553716
7553719

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-fluoro-4-methyl-phenyl)-N-(4-methoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5- (4R)-4-(3-fluoro-4-methyl-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)	4.07	8.72	-14.29	3	5	0	62	385.464	4	↓ MOL2 SDF SMILES Flexibase

67437429

Analogs

7553716
7553719

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-fluoro-4-methyl-phenyl)-N-(4-methoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5- (4S)-4-(3-fluoro-4-methyl-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)	4.07	8.26	-14.41	3	5	0	62	385.464	4	↓ MOL2 SDF SMILES Flexibase

67437437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-fluoro-4-methyl-phenyl)-6-methyl-N-phenyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4R)-4-(3-fluoro-4-methyl-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)	4.02	9.43	-12.9	3	4	0	53	355.438	3	↓ MOL2 SDF SMILES Flexibase

67437440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-fluoro-4-methyl-phenyl)-6-methyl-N-phenyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4S)-4-(3-fluoro-4-methyl-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)	4.02	8.97	-12.95	3	4	0	53	355.438	3	↓ MOL2 SDF SMILES Flexibase

67437464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-fluoro-4-methyl-phenyl)-6-methyl-N-(o-tolyl)-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxam (4R)-4-(3-fluoro-4-methyl-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)	4.42	9.91	-13.55	3	4	0	53	369.465	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.07	-36.41	2	4	-1	59	368.457	3	↓ MOL2 SDF SMILES Flexibase

67437467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(3-fluoro-4-methyl-phenyl)-6-methyl-N-(o-tolyl)-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxam (4S)-4-(3-fluoro-4-methyl-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)	4.42	9.69	-14.59	3	4	0	53	369.465	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.31	-38.3	2	4	-1	59	368.457	3	↓ MOL2 SDF SMILES Flexibase

67943091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-methoxy-3,5-dimethyl-phenyl)-6-methyl-N-phenyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carbox (4S)-4-(4-methoxy-3,5-dimethyl-p…

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	8.98	-12.76	3	5	0	62	381.501	4	↓ MOL2 SDF SMILES Flexibase

67943109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-methoxy-3,5-dimethyl-phenyl)-6-methyl-N-(o-tolyl)-2-thioxo-3,4-dihydro-1H-pyrimidine-5-car (4R)-4-(4-methoxy-3,5-dimethyl-p…

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)	4.69	10.1	-12.28	3	5	0	62	395.528	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2109
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 = 2109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2109&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": "2109"        

    });
</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