ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	10.09	-26.87	1	7	0	101	401.85	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.45	10.25	-24.09	1	7	0	101	401.85	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	9.05	-36.28	0	7	-1	108	400.842	7	↓ MOL2 SDF SMILES Flexibase

39893325

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	5.81	-20.83	1	6	0	84	297.314	3	↓ MOL2 SDF SMILES Flexibase

39893326

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

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

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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)	2.01	7	-19.73	1	6	0	84	311.341	4	↓ MOL2 SDF SMILES Flexibase

39893327

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

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

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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)	2.51	7.75	-19.68	1	6	0	84	325.368	5	↓ MOL2 SDF SMILES Flexibase

39893328

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-isopropyl-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-isopropyl-5-[(4-methoxyan…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	7.37	-19.79	1	6	0	84	325.368	4	↓ MOL2 SDF SMILES Flexibase

39893329

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

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

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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)	3.07	8.53	-19.6	1	6	0	84	339.395	6	↓ MOL2 SDF SMILES Flexibase

39893330

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-1-pentyl-pyridine-3-carbonitrile (5E)-5-[(4-methoxyanilino)methyl…

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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)	3.58	9.31	-19.51	1	6	0	84	353.422	7	↓ MOL2 SDF SMILES Flexibase

39893331

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-hexyl-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-hexyl-5-[(4-methoxyanilin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	10.09	-19.49	1	6	0	84	367.449	8	↓ MOL2 SDF SMILES Flexibase

39893332

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-methoxyanilino)methylene]-4-methyl-1-[(1R)-1-methylpropyl]-2,6-dioxo-pyridine-3-carbonitr (5E)-5-[(4-methoxyanilino)methyl…

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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)	2.88	8.65	-18.68	1	6	0	84	339.395	5	↓ MOL2 SDF SMILES Flexibase

39893333

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-methoxyanilino)methylene]-4-methyl-1-[(1S)-1-methylpropyl]-2,6-dioxo-pyridine-3-carbonitr (5E)-5-[(4-methoxyanilino)methyl…

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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)	2.88	8.65	-18.62	1	6	0	84	339.395	5	↓ MOL2 SDF SMILES Flexibase

39893334

Analogs

9423441
9423716
6351191

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-isobutyl-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-isobutyl-5-[(4-methoxyani…

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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)	2.76	8.08	-20.25	1	6	0	84	339.395	5	↓ MOL2 SDF SMILES Flexibase

39893335

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-allyl-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-allyl-5-[(4-methoxyanilin…

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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)	2.28	7.33	-20.8	1	6	0	84	323.352	5	↓ MOL2 SDF SMILES Flexibase

39893336

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-cyclopentyl-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-cyclopentyl-5-[(4-methoxy…

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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)	3.03	8.57	-19.65	1	6	0	84	351.406	4	↓ MOL2 SDF SMILES Flexibase

39893337

Analogs

6351191
16693902

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-cyclohexyl-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-cyclohexyl-5-[(4-methoxya…

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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)	3.54	9.24	-19.85	1	6	0	84	365.433	4	↓ MOL2 SDF SMILES Flexibase

39893338

Analogs

9306067
9344748
9306780
9423066

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxyanilino)methylene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[(4-methoxyanilino)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.62	6.4	-20.95	1	7	0	93	341.367	6	↓ MOL2 SDF SMILES Flexibase

39893339

Analogs

5021821
6351191

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxyanilino)methylene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-5-[(4-methoxyanilino)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	6.61	-22	1	7	0	93	355.394	7	↓ MOL2 SDF SMILES Flexibase

39893340

Analogs

9060945
9060946
9422650

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyridin (5Z)-5-[(4-methoxyanilino)methyl…

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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)	2.01	7.58	-21.3	1	7	0	93	367.405	5	↓ MOL2 SDF SMILES Flexibase

39893341

Analogs

9060945
9060946
9422650

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyridin (5Z)-5-[(4-methoxyanilino)methyl…

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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)	2.01	7.67	-23.23	1	7	0	93	367.405	5	↓ MOL2 SDF SMILES Flexibase

39893342

Analogs

16693904
6281139

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-(2-furylmethyl)-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-(2-furylmethyl)-5-[(4-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	7.92	-23.6	1	7	0	97	363.373	5	↓ MOL2 SDF SMILES Flexibase

39893343

Analogs

16693904
6281139

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-5-[(4-methoxyanilino)methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	7.99	-20.83	1	7	0	97	374.4	5	↓ MOL2 SDF SMILES Flexibase

39893344

Analogs

16693904
6281139

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-benzyl-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-benzyl-5-[(4-methoxyanili…

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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)	3.23	9.76	-20.86	1	6	0	84	373.412	5	↓ MOL2 SDF SMILES Flexibase

39893345

Analogs

18163642

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-1-phenethyl-pyridine-3-carbonitrile (5Z)-5-[(4-methoxyanilino)methyl…

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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)	3.44	10.56	-21.38	1	6	0	84	387.439	6	↓ MOL2 SDF SMILES Flexibase

39893346

Analogs

18163642

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxyanilino)methylene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxo-pyridine-3-carb (5Z)-5-[(4-methoxyanilino)methyl…

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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)	3.50	9.86	-22.14	1	7	0	93	417.465	7	↓ MOL2 SDF SMILES Flexibase

39893347

Analogs

18163642

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-pyridine-3- (5Z)-1-[2-(3,4-dimethoxyphenyl)e…

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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)	3.09	9.76	-24.79	1	8	0	103	447.491	8	↓ MOL2 SDF SMILES Flexibase

39893348

Analogs

16693904

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-carbonitril (5Z)-5-[(4-methoxyanilino)methyl…

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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)	3.59	10.22	-20.6	1	6	0	84	387.439	5	↓ MOL2 SDF SMILES Flexibase

39893349

Analogs

16693904

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-methoxyanilino)methylene]-4-methyl-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitril (5Z)-5-[(4-methoxyanilino)methyl…

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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)	3.59	10.52	-20.13	1	6	0	84	387.439	5	↓ MOL2 SDF SMILES Flexibase

39893350

Analogs

16693975

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	8.32	-19.91	1	8	0	121	326.312	4	↓ MOL2 SDF SMILES Flexibase

39893351

Analogs

16693975

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	9.07	-19.76	1	8	0	121	340.339	5	↓ MOL2 SDF SMILES Flexibase

39893352

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-isopropyl-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-isopropyl-4-methyl-5-[(2-…

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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)	2.23	8.99	-29.17	1	8	0	121	340.339	4	↓ MOL2 SDF SMILES Flexibase

39893353

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-1-[(1R)-1-methylpropyl]-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbonitril (5E)-4-methyl-1-[(1R)-1-methylpr…

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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)	2.73	9.96	-18.94	1	8	0	121	354.366	5	↓ MOL2 SDF SMILES Flexibase

39893354

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-1-[(1S)-1-methylpropyl]-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbonitril (5E)-4-methyl-1-[(1S)-1-methylpr…

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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)	2.73	9.97	-19	1	8	0	121	354.366	5	↓ MOL2 SDF SMILES Flexibase

39893355

Analogs

16693975

Draw Identity 99% 90% 80% 70%

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

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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)	2.93	9.85	-19.73	1	8	0	121	354.366	6	↓ MOL2 SDF SMILES Flexibase

39893356

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-isobutyl-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-isobutyl-4-methyl-5-[(2-n…

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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)	2.61	9.71	-29.03	1	8	0	121	354.366	5	↓ MOL2 SDF SMILES Flexibase

39893357

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-1-pentyl-pyridine-3-carbonitrile (5E)-4-methyl-5-[(2-nitroanilino…

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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	10.63	-19.67	1	8	0	121	368.393	7	↓ MOL2 SDF SMILES Flexibase

39893358

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-hexyl-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-hexyl-4-methyl-5-[(2-nitr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	11.4	-19.65	1	8	0	121	382.42	8	↓ MOL2 SDF SMILES Flexibase

39893359

Analogs

16693975

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-allyl-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-allyl-4-methyl-5-[(2-nitr…

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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)	2.13	8.97	-29.96	1	8	0	121	338.323	5	↓ MOL2 SDF SMILES Flexibase

39893360

Analogs

16693975

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-cyclopentyl-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-cyclopentyl-4-methyl-5-[(…

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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)	2.89	10.35	-28.26	1	8	0	121	366.377	4	↓ MOL2 SDF SMILES Flexibase

39893361

Analogs

16693975
9422240

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Popular Name: (5Z)-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyridine- (5Z)-4-methyl-5-[(2-nitroanilino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	9.22	-30.68	1	9	0	130	382.376	5	↓ MOL2 SDF SMILES Flexibase

39893362

Analogs

16693975
9422240

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyridine- (5Z)-4-methyl-5-[(2-nitroanilino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	9.29	-31.88	1	9	0	130	382.376	5	↓ MOL2 SDF SMILES Flexibase

39893363

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-(2-furylmethyl)-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-(2-furylmethyl)-4-methyl-…

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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)	2.34	9.55	-32.37	1	9	0	134	378.344	5	↓ MOL2 SDF SMILES Flexibase

39893364

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-4-methyl-5-[(2-nitroanilino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	9.63	-30.07	1	9	0	134	389.371	5	↓ MOL2 SDF SMILES Flexibase

39893365

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-benzyl-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-benzyl-4-methyl-5-[(2-nit…

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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)	3.08	11.41	-29.59	1	8	0	121	388.383	5	↓ MOL2 SDF SMILES Flexibase

39893366

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-carbonitrile (5Z)-4-methyl-5-[(2-nitroanilino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	12.71	-29.62	1	8	0	121	402.41	5	↓ MOL2 SDF SMILES Flexibase

39893367

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile (5Z)-4-methyl-5-[(2-nitroanilino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	11.92	-29.16	1	8	0	121	402.41	5	↓ MOL2 SDF SMILES Flexibase

39893368

Analogs

16693975
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-1-phenethyl-pyridine-3-carbonitrile (5Z)-4-methyl-5-[(2-nitroanilino…

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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)	3.29	12.19	-30.54	1	8	0	121	402.41	6	↓ MOL2 SDF SMILES Flexibase

39893369

Analogs

5247849
18163642

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-carbon (5Z)-1-[2-(4-methoxyphenyl)ethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	11.49	-31.28	1	9	0	130	432.436	7	↓ MOL2 SDF SMILES Flexibase

39893370

Analogs

5247849
6501724

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[(2-nitroanilino)methylene]-2,6-dioxo-pyridine-3-ca (5Z)-1-[2-(3,4-dimethoxyphenyl)e…

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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)	2.94	11.38	-33.36	1	10	0	139	462.462	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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