ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

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

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

39893387

Analogs

16693950
16693882

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-bromoanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)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)	2.75	9.33	-20.42	1	6	0	88	423.27	4	↓ MOL2 SDF SMILES Flexibase

39893409

Analogs

16693882
2741892

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-chloroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)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)	2.59	9.23	-21.68	1	6	0	88	378.819	4	↓ MOL2 SDF SMILES Flexibase

39893432

Analogs

16267902
3098616

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3,4-dimethylanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitril (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)	2.76	10.11	-17.55	1	6	0	88	372.428	4	↓ MOL2 SDF SMILES Flexibase

39893456

Analogs

16693922
16693930

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(4-nitroanilino)methylene]-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-4-methyl-5-[(4-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)	1.89	9.43	-26.44	1	9	0	134	389.371	5	↓ MOL2 SDF SMILES Flexibase

39893457

Analogs

16693930

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(4-nitroanilino)methylene]-2,6-dioxo-1-[(1S)-1-(3-pyridyl)ethyl]pyridine-3-carbonit (5Z)-4-methyl-5-[(4-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)	2.26	9.81	-28.76	1	9	0	134	403.398	5	↓ MOL2 SDF SMILES Flexibase

39893458

Analogs

16693930

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(4-nitroanilino)methylene]-2,6-dioxo-1-[(1R)-1-(3-pyridyl)ethyl]pyridine-3-carbonit (5Z)-4-methyl-5-[(4-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)	2.26	10.15	-27.09	1	9	0	134	403.398	5	↓ MOL2 SDF SMILES Flexibase

39893479

Analogs

16693868
16693958

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[(3-nitroanilino)methylene]-2,6-dioxo-1-(3-pyridylmethyl)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)	1.87	9.42	-29.71	1	9	0	134	389.371	5	↓ MOL2 SDF SMILES Flexibase

39893503

Analogs

16693858
16693882

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,5-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitril (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)	3.22	9.81	-19.27	1	6	0	88	413.264	4	↓ MOL2 SDF SMILES Flexibase

39893524

Analogs

16693858

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,4-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitril (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)	3.22	9.81	-22.42	1	6	0	88	413.264	4	↓ MOL2 SDF SMILES Flexibase

39893547

Analogs

16693858
16693968

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2-chloroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)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)	2.57	9.3	-21.98	1	6	0	88	378.819	4	↓ MOL2 SDF SMILES Flexibase

39893567

Analogs

16693858
9341789
13615697

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,3-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitril (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)	3.20	9.76	-24.51	1	6	0	88	413.264	4	↓ MOL2 SDF SMILES Flexibase

39893594

Analogs

16693858
16693968

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2,6-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitril (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)	3.20	9.85	-17.3	1	6	0	88	413.264	4	↓ MOL2 SDF SMILES Flexibase

39893641

Analogs

6281139
6279776

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[(2-methylanilino)methylene]-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5E)-4-methyl-5-[(2-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)	2.34	9.6	-16.84	1	6	0	88	358.401	4	↓ MOL2 SDF SMILES Flexibase

39893689

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-(3-pyridylmethyl)pyridine-3-carbon (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)	2.27	10.24	-24.48	1	9	0	134	403.398	5	↓ MOL2 SDF SMILES Flexibase

39893714

Analogs

16693900
6281139

Draw Identity 99% 90% 80% 70%

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

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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)	2.78	9.91	-24.41	1	6	0	88	412.371	5	↓ MOL2 SDF SMILES Flexibase

39893739

Analogs

16693950
16267902

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2-bromo-4-nitro-anilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carboni (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)	2.63	10.14	-26.97	1	9	0	134	468.267	5	↓ MOL2 SDF SMILES Flexibase

39893762

Analogs

6279776
6274493

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[(4-methylanilino)methylene]-2,6-dioxo-1-(3-pyridylmethyl)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)	2.38	9.56	-17.79	1	6	0	88	358.401	4	↓ MOL2 SDF SMILES Flexibase

39893809

Analogs

16693900
6279776

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2-fluoroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)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)	2.05	8.8	-22.97	1	6	0	88	362.364	4	↓ MOL2 SDF SMILES Flexibase

39893832

Analogs

16693900
5031415

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-fluoroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)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)	2.10	8.78	-21.34	1	6	0	88	362.364	4	↓ MOL2 SDF SMILES Flexibase

39893900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-chloro-4-methoxy-anilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carb (5Z)-5-[(3-chloro-4-methoxy-anil…

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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)	2.60	8.55	-24.14	1	7	0	97	408.845	5	↓ MOL2 SDF SMILES Flexibase

39893922

Analogs

16267902
16693950

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2-bromoanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-5-[(2-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)	2.70	9.42	-21.92	1	6	0	88	423.27	4	↓ MOL2 SDF SMILES Flexibase

39893947

Analogs

16693864

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(5-chloro-2-methoxy-anilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carb (5Z)-5-[(5-chloro-2-methoxy-anil…

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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)	2.60	8.63	-19.68	1	7	0	97	408.845	5	↓ MOL2 SDF SMILES Flexibase

39893971

Analogs

2741892
16693882

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-chloro-4-methyl-anilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbo (5E)-5-[(3-chloro-4-methyl-anili…

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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)	2.99	9.98	-19.16	1	6	0	88	392.846	4	↓ MOL2 SDF SMILES Flexibase

39893994

Analogs

6279776
5021824
3152986

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[(3-methylanilino)methylene]-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5E)-4-methyl-5-[(3-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)	2.36	9.55	-17.57	1	6	0	88	358.401	4	↓ MOL2 SDF SMILES Flexibase

39894019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-chloro-2-methyl-anilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbo (5E)-5-[(3-chloro-2-methyl-anili…

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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)	2.97	10.02	-17.91	1	6	0	88	392.846	4	↓ MOL2 SDF SMILES Flexibase

39894068

Analogs

16693973
5021819

Draw Identity 99% 90% 80% 70%

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

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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)	1.98	7.41	-20.15	1	8	0	106	404.426	6	↓ MOL2 SDF SMILES Flexibase

39894091

Analogs

6425087
6281139

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[(2-methyl-4-nitro-anilino)methylene]-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbon (5E)-4-methyl-5-[(2-methyl-4-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)	2.27	10.31	-23.67	1	9	0	134	403.398	5	↓ MOL2 SDF SMILES Flexibase

39894116

Analogs

6281139
8992182
16693904

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,5-dimethylanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitril (5E)-5-[(2,5-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)	2.76	10.26	-16.52	1	6	0	88	372.428	4	↓ MOL2 SDF SMILES Flexibase

39894143

Analogs

5247849
16693930

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-ethoxy-2-nitro-anilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbon (5E)-5-[(4-ethoxy-2-nitro-anilin…

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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)	2.26	9.78	-20.77	1	10	0	143	433.424	7	↓ MOL2 SDF SMILES Flexibase

39894188

Analogs

5393423

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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)	2.48	10.48	-23.28	1	8	0	114	416.437	7	↓ MOL2 SDF SMILES Flexibase

39894211

Analogs

16693904
9423161
9420214

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-methoxyanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-5-[(3-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)	1.97	8.01	-21.81	1	7	0	97	374.4	5	↓ MOL2 SDF SMILES Flexibase

39894234

Analogs

6279776
16693900

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-(anilinomethylene)-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-5-(anilinomethylene)-4-meth…

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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)	1.94	8.71	-19.43	1	6	0	88	344.374	4	↓ MOL2 SDF SMILES Flexibase

39894259

Analogs

16693973
16693904

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2-methoxyanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-5-[(2-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)	1.94	8.12	-21.67	1	7	0	97	374.4	5	↓ MOL2 SDF SMILES Flexibase

39894284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)anilino]methylene]-2,6-dioxo-1-(3-pyridylmethyl)pyridin (5Z)-4-methyl-5-[[4-nitro-3-(tri…

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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)	2.72	10.18	-31.96	1	9	0	134	457.368	6	↓ MOL2 SDF SMILES Flexibase

39894306

Analogs

16693858
16693882

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3,4-dichloroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitril (5Z)-5-[(3,4-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)	3.22	9.68	-23	1	6	0	88	413.264	4	↓ MOL2 SDF SMILES Flexibase

39894330

Analogs

16693858
16693874

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-chloroanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-5-[(4-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)	2.61	9.22	-20.57	1	6	0	88	378.819	4	↓ MOL2 SDF SMILES Flexibase

39894355

Analogs

16693868
16693958

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-5-[(2-methyl-5-nitro-anilino)methylene]-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbon (5E)-4-methyl-5-[(2-methyl-5-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)	2.27	10.31	-23.51	1	9	0	134	403.398	5	↓ MOL2 SDF SMILES Flexibase

39894379

Analogs

16693904
6351191

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-ethoxyanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5E)-5-[(4-ethoxyanilino)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)	2.37	9.11	-19.85	1	7	0	97	388.427	6	↓ MOL2 SDF SMILES Flexibase

39894402

Analogs

16693926
16693858

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(2-chloro-4-nitro-anilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbon (5Z)-5-[(2-chloro-4-nitro-anilin…

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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)	2.50	10.01	-27.23	1	9	0	134	423.816	5	↓ MOL2 SDF SMILES Flexibase

39894425

Analogs

5021826
8993313
16693900

Draw Identity 99% 90% 80% 70%

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

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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)	2.81	9.72	-23.7	1	6	0	88	412.371	5	↓ MOL2 SDF SMILES Flexibase

39894448

Analogs

16693950
16267902

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-bromoanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5Z)-5-[(3-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)	2.72	9.33	-21.7	1	6	0	88	423.27	4	↓ MOL2 SDF SMILES Flexibase

39894471

Analogs

9061312
5021825
5021827
6279776

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-ethylanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitrile (5E)-5-[(4-ethylanilino)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)	2.85	10.33	-17.72	1	6	0	88	372.428	5	↓ MOL2 SDF SMILES Flexibase

39894495

Analogs

6302564
6281139

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(2,6-dimethylanilino)methylene]-4-methyl-2,6-dioxo-1-(3-pyridylmethyl)pyridine-3-carbonitril (5E)-5-[(2,6-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)	1.80	10.15	-16.44	1	6	0	88	372.428	4	↓ MOL2 SDF SMILES Flexibase

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