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

17996006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[5-(2,4-dichlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[[5-(2,4-dichlorophenyl)-…

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)	4.09	9.1	-20.63	1	5	0	87	373.195	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	5.01	-57.51	0	5	-1	90	372.187	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	6.4	-63.23	0	5	-1	90	372.187	2	↓ MOL2 SDF SMILES Flexibase

13424449

Analogs

38603212
38603446
38603665
38607688

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-(3-hydroxypropyl)-4-methyl-5-[[5-(4-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carb (5Z)-1-(3-hydroxypropyl)-4-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)	2.48	9.29	-26.38	1	9	0	142	407.382	6	↓ MOL2 SDF SMILES Flexibase

13424450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[(5-phenyl-2-furyl)methylene]-1,2,5,6-tetrahydro-3-pyridinecarbonitrile 1-(2-hydroxyethyl)-4-methyl-2,6-…

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)	2.25	8.26	-21.75	1	6	0	96	348.358	4	↓ MOL2 SDF SMILES Flexibase

13424475

Analogs

38603215
38603447
38603667
38607690

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1,4-dimethyl-5-[[5-(3-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1,4-dimethyl-5-[[5-(3-nitro…

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)	2.81	10.89	-28.91	0	8	0	122	363.329	3	↓ MOL2 SDF SMILES Flexibase

13424476

Analogs

38603212
38603446
38603665
38607688

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1,4-dimethyl-5-[[5-(4-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1,4-dimethyl-5-[[5-(4-nitro…

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)	2.84	10.9	-24.83	0	8	0	122	363.329	3	↓ MOL2 SDF SMILES Flexibase

13424477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[5-(2-methoxy-4-nitro-phenyl)-2-furyl]methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitr (5Z)-5-[[5-(2-methoxy-4-nitro-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)	2.82	10.38	-24.55	0	9	0	131	393.355	4	↓ MOL2 SDF SMILES Flexibase

13426594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[5-(3-acetylphenyl)-2-furyl]methylene]-6-hydroxy-4-methyl-2-oxo-pyridine-3-carbonitrile (5Z)-5-[[5-(3-acetylphenyl)-2-fu…

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)	2.68	8.41	-28.97	1	6	0	104	346.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	4.35	-69.8	0	6	-1	107	345.334	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	5.71	-79.33	0	6	-1	107	345.334	3	↓ MOL2 SDF SMILES Flexibase

13544444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[5-(4,5-dimethyl-2-nitro-phenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitri (5Z)-5-[[5-(4,5-dimethyl-2-nitro…

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)	3.52	10.18	-25.46	1	8	0	133	377.356	3	↓ MOL2 SDF SMILES Flexibase

14008794

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-allyl-4-methyl-2,6-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]-2-furyl]methylene]pyridine-3-carbo (5Z)-1-allyl-4-methyl-2,6-dioxo-…

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	12.72	-23.11	0	5	0	76	412.367	5	↓ MOL2 SDF SMILES Flexibase

38602949

Analogs

38603206
38603661
38607684
5863209
33155139

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[5-(3-chlorophenyl)-2-furyl]methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[[5-(3-chlorophenyl)-2-fu…

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)	3.53	10.71	-22.18	0	5	0	76	352.777	2	↓ MOL2 SDF SMILES Flexibase

38602951

Analogs

38603218
38603448
38603669
38607692

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1,4-dimethyl-5-[[5-(2-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1,4-dimethyl-5-[[5-(2-nitro…

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)	2.79	11.11	-26.45	0	8	0	122	363.329	3	↓ MOL2 SDF SMILES Flexibase

38602953

Analogs

38603221
38603449
38603671
38607694

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[[5-(3,4-dichlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	11.17	-22.4	0	5	0	76	387.222	2	↓ MOL2 SDF SMILES Flexibase

38602955

Analogs

38603225
38603450
38603672
38607696

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[5-(2,4-dichlorophenyl)-2-furyl]methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[[5-(2,4-dichlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	11.25	-20.45	0	5	0	76	387.222	2	↓ MOL2 SDF SMILES Flexibase

38602956

Analogs

38602958
38603227
38603452
38603673
38607698

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[5-(2,3-dichlorophenyl)-2-furyl]methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[[5-(2,3-dichlorophenyl)-…

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	11.2	-22.05	0	5	0	76	387.222	2	↓ MOL2 SDF SMILES Flexibase

38602957

Analogs

38603230
38603454
38603674
38607699
5902371

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.43	10.46	-19.2	0	7	0	102	390.395	5	↓ MOL2 SDF SMILES Flexibase

38602958

Analogs

38603227
38603239
38603452
38603457
38603673

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[[5-(2,5-dichlorophenyl)-2-furyl]methylene]-1,4-dimethyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[[5-(2,5-dichlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	11.25	-19.99	0	5	0	76	387.222	2	↓ MOL2 SDF SMILES Flexibase

38603203

Analogs

38603659
38607682
28616211

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(4-chlorophenyl)-2-furyl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-5-[[5-(4-chlorophenyl)-2-fu…

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)	3.93	10.41	-16.4	0	5	0	76	366.804	3	↓ MOL2 SDF SMILES Flexibase

38603206

Analogs

38603661
38607684
38602949
5863209
33155139

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(3-chlorophenyl)-2-furyl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-5-[[5-(3-chlorophenyl)-2-fu…

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)	3.91	10.4	-17.69	0	5	0	76	366.804	3	↓ MOL2 SDF SMILES Flexibase

38603209

Analogs

38603445
38603663
38607686
16741517
16741526

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(2-chlorophenyl)-2-furyl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-5-[[5-(2-chlorophenyl)-2-fu…

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	10.42	-16.24	0	5	0	76	366.804	3	↓ MOL2 SDF SMILES Flexibase

38603212

Analogs

38603446
38603665
38607688
876410
13424476

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-ethyl-4-methyl-5-[[5-(4-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-ethyl-4-methyl-5-[[5-(4-n…

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)	3.21	10.6	-21.92	0	8	0	122	377.356	4	↓ MOL2 SDF SMILES Flexibase

38603215

Analogs

38603447
38603667
38607690
13424475

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-ethyl-4-methyl-5-[[5-(3-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-ethyl-4-methyl-5-[[5-(3-n…

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	10.59	-25.44	0	8	0	122	377.356	4	↓ MOL2 SDF SMILES Flexibase

38603218

Analogs

38603448
38603669
38604446
38607692
38602951

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-ethyl-4-methyl-5-[[5-(2-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-ethyl-4-methyl-5-[[5-(2-n…

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)	3.17	11.08	-22.76	0	8	0	122	377.356	4	↓ MOL2 SDF SMILES Flexibase

38603221

Analogs

38603449
38603671
38607694
38602953

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitril (5E)-5-[[5-(3,4-dichlorophenyl)-…

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)	4.54	10.78	-18.51	0	5	0	76	401.249	3	↓ MOL2 SDF SMILES Flexibase

38603225

Analogs

38603450
38603672
38607696
38602955

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(2,4-dichlorophenyl)-2-furyl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitril (5E)-5-[[5-(2,4-dichlorophenyl)-…

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)	4.54	10.93	-16.64	0	5	0	76	401.249	3	↓ MOL2 SDF SMILES Flexibase

38603227

Analogs

38603239
38603452
38603457
38603673
38603678

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[5-(2,3-dichlorophenyl)-2-furyl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile 5-[[5-(2,3-dichlorophenyl)-2-fur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	10.89	-18.01	0	5	0	76	401.249	3	↓ MOL2 SDF SMILES Flexibase

38603230

Analogs

38603454
38603674
38607699
38602957
27550052

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.80	11.44	-19.05	0	7	0	102	404.422	6	↓ MOL2 SDF SMILES Flexibase

38603233

Analogs

38603675
38603868
6955206
3634608

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(4-acetylphenyl)-2-furyl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-5-[[5-(4-acetylphenyl)-2-fu…

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)	3.15	10.27	-18.93	0	6	0	93	374.396	4	↓ MOL2 SDF SMILES Flexibase

38603234

Analogs

38603456
38603676
38607701
16741518
16741529

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-ethyl-5-[[5-(4-fluorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-ethyl-5-[[5-(4-fluorophen…

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	9.95	-17.02	0	5	0	76	350.349	3	↓ MOL2 SDF SMILES Flexibase

38603237

Analogs

38603677
38607703
33155144
16158321

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(4-bromophenyl)-2-furyl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-5-[[5-(4-bromophenyl)-2-fur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	10.51	-16.39	0	5	0	76	411.255	3	↓ MOL2 SDF SMILES Flexibase

38603239

Analogs

38603452
38603457
38603673
38603678
38607698

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(2,5-dichlorophenyl)-2-furyl]methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitril (5E)-5-[[5-(2,5-dichlorophenyl)-…

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)	4.54	10.94	-15.56	0	5	0	76	401.249	3	↓ MOL2 SDF SMILES Flexibase

38603445

Analogs

38603663
38607686
38603209
16741517
16741526

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[5-(2-chlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitrile 5-[[5-(2-chlorophenyl)-2-furyl]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)	4.39	11.17	-16.14	0	5	0	76	380.831	4	↓ MOL2 SDF SMILES Flexibase

38603446

Analogs

38603665
38607688
38603212
876410
13424476

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[[5-(4-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-1-propyl-pyridine-3-carbonitrile (5E)-4-methyl-5-[[5-(4-nitrophen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	11.35	-21.83	0	8	0	122	391.383	5	↓ MOL2 SDF SMILES Flexibase

38603447

Analogs

38603667
38607690
38603215
13424475

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[[5-(3-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-1-propyl-pyridine-3-carbonitrile (5E)-4-methyl-5-[[5-(3-nitrophen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.69	11.34	-25.42	0	8	0	122	391.383	5	↓ MOL2 SDF SMILES Flexibase

38603448

Analogs

38603669
38604446
38607692
38602951
38603218

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[[5-(2-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-1-propyl-pyridine-3-carbonitrile (5E)-4-methyl-5-[[5-(2-nitrophen…

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)	3.67	11.83	-22.7	0	8	0	122	391.383	5	↓ MOL2 SDF SMILES Flexibase

38603449

Analogs

38603671
38607694
38602953
38603221

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitri (5E)-5-[[5-(3,4-dichlorophenyl)-…

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)	5.04	11.53	-18.42	0	5	0	76	415.276	4	↓ MOL2 SDF SMILES Flexibase

38603450

Analogs

38603672
38607696
38602955
38603225

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(2,4-dichlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitri (5E)-5-[[5-(2,4-dichlorophenyl)-…

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)	5.04	11.68	-16.53	0	5	0	76	415.276	4	↓ MOL2 SDF SMILES Flexibase

38603452

Analogs

38603457
38603673
38603678
38607698
38607705

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[5-(2,3-dichlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitrile 5-[[5-(2,3-dichlorophenyl)-2-fur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.02	11.64	-17.93	0	5	0	76	415.276	4	↓ MOL2 SDF SMILES Flexibase

38603454

Analogs

38603674
38607699
38602957
38603230
27550052

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	12.19	-18.96	0	7	0	102	418.449	7	↓ MOL2 SDF SMILES Flexibase

38603456

Analogs

38603676
38607701
38603234
16741518
16741529

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(4-fluorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitrile (5E)-5-[[5-(4-fluorophenyl)-2-fu…

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	10.7	-16.91	0	5	0	76	364.376	4	↓ MOL2 SDF SMILES Flexibase

38603457

Analogs

38603673
38603678
38607698
38607705
38602958

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(2,5-dichlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitri (5E)-5-[[5-(2,5-dichlorophenyl)-…

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)	5.04	11.69	-15.44	0	5	0	76	415.276	4	↓ MOL2 SDF SMILES Flexibase

38603659

Analogs

38607682
38603203
28616211

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-butyl-5-[[5-(4-chlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-butyl-5-[[5-(4-chlorophen…

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	11.93	-16.23	0	5	0	76	394.858	5	↓ MOL2 SDF SMILES Flexibase

38603661

Analogs

38607684
38602949
38603206
5863209
33155139

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-butyl-5-[[5-(3-chlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-butyl-5-[[5-(3-chlorophen…

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)	4.97	11.93	-17.55	0	5	0	76	394.858	5	↓ MOL2 SDF SMILES Flexibase

38603663

Analogs

38607686
38603209
38603445
16741517
16741526

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-5-[[5-(2-chlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile 1-butyl-5-[[5-(2-chlorophenyl)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.95	11.95	-16.08	0	5	0	76	394.858	5	↓ MOL2 SDF SMILES Flexibase

38603665

Analogs

38607688
38603212
38603446
876410
13424476

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-butyl-4-methyl-5-[[5-(4-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-butyl-4-methyl-5-[[5-(4-n…

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)	4.28	12.13	-21.79	0	8	0	122	405.41	6	↓ MOL2 SDF SMILES Flexibase

38603667

Analogs

38607690
38603215
38603447
13424475

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-butyl-4-methyl-5-[[5-(3-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-butyl-4-methyl-5-[[5-(3-n…

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	12.12	-25.32	0	8	0	122	405.41	6	↓ MOL2 SDF SMILES Flexibase

38603669

Analogs

38604446
38607692
38602951
38603218
38603448

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-butyl-4-methyl-5-[[5-(2-nitrophenyl)-2-furyl]methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-butyl-4-methyl-5-[[5-(2-n…

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)	4.23	12.61	-22.66	0	8	0	122	405.41	6	↓ MOL2 SDF SMILES Flexibase

38603671

Analogs

38607694
38602953
38603221
38603449

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile 1-butyl-5-[[5-(3,4-dichloropheny…

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)	5.60	12.31	-18.34	0	5	0	76	429.303	5	↓ MOL2 SDF SMILES Flexibase

38603672

Analogs

38607696
38602955
38603225
38603450

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-butyl-5-[[5-(2,4-dichlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitril (5E)-1-butyl-5-[[5-(2,4-dichloro…

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)	5.60	12.46	-16.47	0	5	0	76	429.303	5	↓ MOL2 SDF SMILES Flexibase

38603673

Analogs

38603678
38607698
38607705
38602958
38603227

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-5-[[5-(2,3-dichlorophenyl)-2-furyl]methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile 1-butyl-5-[[5-(2,3-dichloropheny…

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)	5.58	12.42	-17.84	0	5	0	76	429.303	5	↓ MOL2 SDF SMILES Flexibase

38603674

Analogs

38607699
38602957
38603230
38603454
27550052

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.86	12.97	-18.89	0	7	0	102	432.476	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42772
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 = 42772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42772&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": "42772"        

    });
</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