ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

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

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

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

39893388

Analogs

16693950
16693882

Draw Identity 99% 90% 80% 70%

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

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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)	3.98	11.1	-20.56	1	5	0	75	422.282	4	↓ MOL2 SDF SMILES Flexibase

39893389

Analogs

16693950

Draw Identity 99% 90% 80% 70%

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

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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)	4.34	11.55	-20.2	1	5	0	75	436.309	4	↓ MOL2 SDF SMILES Flexibase

39893390

Analogs

16693950

Draw Identity 99% 90% 80% 70%

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

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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)	4.34	11.86	-19.7	1	5	0	75	436.309	4	↓ MOL2 SDF SMILES Flexibase

39893413

Analogs

16693882

Draw Identity 99% 90% 80% 70%

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

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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)	4.19	11.44	-21.42	1	5	0	75	391.858	4	↓ MOL2 SDF SMILES Flexibase

39893414

Analogs

16693882

Draw Identity 99% 90% 80% 70%

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

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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)	4.19	11.75	-20.91	1	5	0	75	391.858	4	↓ MOL2 SDF SMILES Flexibase

39893433

Analogs

3098616
16267902

Draw Identity 99% 90% 80% 70%

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

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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)	4.00	11.89	-17.53	1	5	0	75	371.44	4	↓ MOL2 SDF SMILES Flexibase

39893437

Analogs

5021828
3098616
5021825

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3,4-dimethylanilino)methylene]-4-methyl-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-carbonit (5E)-5-[(3,4-dimethylanilino)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)	4.36	12.81	-18.12	1	5	0	75	385.467	4	↓ MOL2 SDF SMILES Flexibase

39893438

Analogs

5021828
3098616
5021825

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3,4-dimethylanilino)methylene]-4-methyl-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonit (5E)-5-[(3,4-dimethylanilino)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)	4.36	12.34	-17.09	1	5	0	75	385.467	4	↓ MOL2 SDF SMILES Flexibase

39893483

Analogs

16693868

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(3-nitroanilino)methylene]-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-carbonitrile (5Z)-4-methyl-5-[(3-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)	3.47	11.63	-29.29	1	8	0	121	402.41	5	↓ MOL2 SDF SMILES Flexibase

39893484

Analogs

16693868

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(3-nitroanilino)methylene]-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile (5Z)-4-methyl-5-[(3-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)	3.47	11.94	-28.71	1	8	0	121	402.41	5	↓ MOL2 SDF SMILES Flexibase

39893504

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.46	11.59	-19.23	1	5	0	75	412.276	4	↓ MOL2 SDF SMILES Flexibase

39893505

Analogs

16693858

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,5-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-carbonit (5Z)-5-[(2,5-dichloroanilino)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)	4.82	12.02	-18.96	1	5	0	75	426.303	4	↓ MOL2 SDF SMILES Flexibase

39893506

Analogs

16693858

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,5-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonit (5Z)-5-[(2,5-dichloroanilino)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)	4.82	12.33	-18.55	1	5	0	75	426.303	4	↓ MOL2 SDF SMILES Flexibase

39893525

Analogs

16693858

Draw Identity 99% 90% 80% 70%

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

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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)	4.46	11.59	-22.32	1	5	0	75	412.276	4	↓ MOL2 SDF SMILES Flexibase

39893526

Analogs

16693858

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,4-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-carbonit (5Z)-5-[(2,4-dichloroanilino)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)	4.82	12.02	-22.07	1	5	0	75	426.303	4	↓ MOL2 SDF SMILES Flexibase

39893527

Analogs

16693858

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,4-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonit (5Z)-5-[(2,4-dichloroanilino)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)	4.82	12.33	-21.52	1	5	0	75	426.303	4	↓ MOL2 SDF SMILES Flexibase

39893548

Analogs

16693858
16693968

Draw Identity 99% 90% 80% 70%

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

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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)	3.80	11.07	-21.86	1	5	0	75	377.831	4	↓ MOL2 SDF SMILES Flexibase

39893549

Analogs

16693858

Draw Identity 99% 90% 80% 70%

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

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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)	4.17	11.51	-21.75	1	5	0	75	391.858	4	↓ MOL2 SDF SMILES Flexibase

39893550

Analogs

16693858

Draw Identity 99% 90% 80% 70%

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

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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)	4.17	11.82	-21.29	1	5	0	75	391.858	4	↓ MOL2 SDF SMILES Flexibase

39893571

Analogs

16693858
9341789
16693882

Draw Identity 99% 90% 80% 70%

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

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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)	4.43	11.54	-24.39	1	5	0	75	412.276	4	↓ MOL2 SDF SMILES Flexibase

39893572

Analogs

16693858

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,3-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-carbonit (5Z)-5-[(2,3-dichloroanilino)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)	4.80	11.98	-24.21	1	5	0	75	426.303	4	↓ MOL2 SDF SMILES Flexibase

39893573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,3-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonit (5Z)-5-[(2,3-dichloroanilino)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)	4.80	12.29	-23.64	1	5	0	75	426.303	4	↓ MOL2 SDF SMILES Flexibase

39893595

Analogs

16693858
16693856

Draw Identity 99% 90% 80% 70%

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

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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)	4.43	11.63	-17.29	1	5	0	75	412.276	4	↓ MOL2 SDF SMILES Flexibase

39893596

Analogs

16693858

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,6-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-carbonit (5Z)-5-[(2,6-dichloroanilino)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)	4.80	12.6	-16.87	1	5	0	75	426.303	4	↓ MOL2 SDF SMILES Flexibase

39893597

Analogs

16693858

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,6-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonit (5Z)-5-[(2,6-dichloroanilino)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)	4.80	12.09	-17.15	1	5	0	75	426.303	4	↓ MOL2 SDF SMILES Flexibase

39893642

Analogs

3152988
6281139

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-benzyl-4-methyl-5-[(2-methylanilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-benzyl-4-methyl-5-[(2-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)	3.57	11.36	-16.82	1	5	0	75	357.413	4	↓ MOL2 SDF SMILES Flexibase

39893690

Analogs

16693868

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-benzyl-4-methyl-5-[(4-methyl-3-nitro-anilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-benzyl-4-methyl-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)	3.51	12.01	-24.61	1	8	0	121	402.41	5	↓ MOL2 SDF SMILES Flexibase

39893691

Analogs

16693868
16693958

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[(4-methyl-3-nitro-anilino)methylene]-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-car (5E)-4-methyl-5-[(4-methyl-3-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)	3.87	12.67	-25.35	1	8	0	121	416.437	5	↓ MOL2 SDF SMILES Flexibase

39893692

Analogs

16693868
16693958

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[(4-methyl-3-nitro-anilino)methylene]-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-car (5E)-4-methyl-5-[(4-methyl-3-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)	3.87	12.69	-23.17	1	8	0	121	416.437	5	↓ MOL2 SDF SMILES Flexibase

39893715

Analogs

6281139
16693900

Draw Identity 99% 90% 80% 70%

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

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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)	4.02	11.68	-24.17	1	5	0	75	411.383	5	↓ MOL2 SDF SMILES Flexibase

39893716

Analogs

16693900
6281139

Draw Identity 99% 90% 80% 70%

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

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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)	4.38	12.12	-24.17	1	5	0	75	425.41	5	↓ MOL2 SDF SMILES Flexibase

39893717

Analogs

16693900
6281139

Draw Identity 99% 90% 80% 70%

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

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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)	4.38	12.3	-23.74	1	5	0	75	425.41	5	↓ MOL2 SDF SMILES Flexibase

39893740

Analogs

16693950
16267902

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-benzyl-5-[(2-bromo-4-nitro-anilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-benzyl-5-[(2-bromo-4-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)	3.87	11.91	-26.79	1	8	0	121	467.279	5	↓ MOL2 SDF SMILES Flexibase

39893741

Analogs

16693950
16693930

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2-bromo-4-nitro-anilino)methylene]-4-methyl-2,6-dioxo-1-[(1S)-1-phenylethyl]pyridine-3-carb (5Z)-5-[(2-bromo-4-nitro-anilino…

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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)	4.23	12.35	-26.45	1	8	0	121	481.306	5	↓ MOL2 SDF SMILES Flexibase

39893742

Analogs

16693950
16693930

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2-bromo-4-nitro-anilino)methylene]-4-methyl-2,6-dioxo-1-[(1R)-1-phenylethyl]pyridine-3-carb (5Z)-5-[(2-bromo-4-nitro-anilino…

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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)	4.23	12.66	-25.85	1	8	0	121	481.306	5	↓ MOL2 SDF SMILES Flexibase

39893763

Analogs

6274493
6279776

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-benzyl-4-methyl-5-[(4-methylanilino)methylene]-2,6-dioxo-pyridine-3-carbonitrile (5E)-1-benzyl-4-methyl-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)	3.62	11.33	-17.81	1	5	0	75	357.413	4	↓ MOL2 SDF SMILES Flexibase

39893764

Analogs

5021825
5021827
9061312
16693900

Draw Identity 99% 90% 80% 70%

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

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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)	3.98	12.26	-18.39	1	5	0	75	371.44	4	↓ MOL2 SDF SMILES Flexibase

39893765

Analogs

5021825
5021827
9061312
16693900

Draw Identity 99% 90% 80% 70%

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

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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)	3.98	11.79	-17.31	1	5	0	75	371.44	4	↓ MOL2 SDF SMILES Flexibase

39893810

Analogs

16693900
6279776

Draw Identity 99% 90% 80% 70%

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

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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	10.57	-22.9	1	5	0	75	361.376	4	↓ MOL2 SDF SMILES Flexibase

39893811

Analogs

16693900

Draw Identity 99% 90% 80% 70%

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

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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)	3.65	11.02	-22.84	1	5	0	75	375.403	4	↓ MOL2 SDF SMILES Flexibase

39893812

Analogs

16693900

Draw Identity 99% 90% 80% 70%

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

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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)	3.65	11.32	-22.38	1	5	0	75	375.403	4	↓ MOL2 SDF SMILES Flexibase

39893833

Analogs

16693900
13126198

Draw Identity 99% 90% 80% 70%

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

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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)	3.70	10.99	-21.04	1	5	0	75	375.403	4	↓ MOL2 SDF SMILES Flexibase

39893834

Analogs

16693900
13126198

Draw Identity 99% 90% 80% 70%

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

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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)	3.70	11.3	-20.54	1	5	0	75	375.403	4	↓ MOL2 SDF SMILES Flexibase

39893901

Analogs

9341983

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-benzyl-5-[(3-chloro-4-methoxy-anilino)methylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5Z)-1-benzyl-5-[(3-chloro-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)	3.84	10.32	-24.08	1	6	0	84	407.857	5	↓ MOL2 SDF SMILES Flexibase

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