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ZINC Item

Suppliers, Protomers, & Similar Substances

6051153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl 2-chloro-5-{[(5-cyano-1,4-dimethyl-2,6-dioxo-1,6-dihydro-3(2H)-pyridinylidene)methyl]amino}benzoate butyl 2-chloro-5-{[(5-cyano-1,4-…

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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	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

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

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

39893371

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-bromoanilino)methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-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)	2.76	8.33	-19.25	1	5	0	75	360.211	3	↓ MOL2 SDF SMILES Flexibase

39893372

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-bromoanilino)methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitrile (5E)-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)	3.27	9.08	-19.2	1	5	0	75	374.238	4	↓ MOL2 SDF SMILES Flexibase

39893373

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-bromoanilino)methylene]-1-isopropyl-4-methyl-2,6-dioxo-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)	3.13	8.7	-19.38	1	5	0	75	374.238	3	↓ MOL2 SDF SMILES Flexibase

39893374

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-bromoanilino)methylene]-4-methyl-1-[(1R)-1-methylpropyl]-2,6-dioxo-pyridine-3-carbonitril (5E)-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)	3.63	9.98	-18.12	1	5	0	75	388.265	4	↓ MOL2 SDF SMILES Flexibase

39893375

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-bromoanilino)methylene]-4-methyl-1-[(1S)-1-methylpropyl]-2,6-dioxo-pyridine-3-carbonitril (5E)-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)	3.63	9.98	-18.11	1	5	0	75	388.265	4	↓ MOL2 SDF SMILES Flexibase

39893376

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-bromoanilino)methylene]-1-butyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-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)	3.82	9.86	-19.06	1	5	0	75	388.265	5	↓ MOL2 SDF SMILES Flexibase

39893377

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-bromoanilino)methylene]-1-isobutyl-4-methyl-2,6-dioxo-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)	3.51	9.41	-19.92	1	5	0	75	388.265	4	↓ MOL2 SDF SMILES Flexibase

39893378

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-bromoanilino)methylene]-4-methyl-2,6-dioxo-1-pentyl-pyridine-3-carbonitrile (5E)-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)	4.33	10.64	-19.01	1	5	0	75	402.292	6	↓ MOL2 SDF SMILES Flexibase

39893379

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(4-bromoanilino)methylene]-1-hexyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-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)	4.84	11.42	-19.02	1	5	0	75	416.319	7	↓ MOL2 SDF SMILES Flexibase

39893380

Analogs

9422641
8993686
13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-bromoanilino)methylene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-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)	2.37	7.74	-20.45	1	6	0	84	390.237	5	↓ MOL2 SDF SMILES Flexibase

39893381

Analogs

13576960

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(4-bromoanilino)methylene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-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)	2.64	7.95	-21.65	1	6	0	84	404.264	6	↓ MOL2 SDF SMILES Flexibase

39893394

Analogs

35686397
16693954

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-chloroanilino)methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-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)	2.61	8.23	-18.62	1	5	0	75	315.76	3	↓ MOL2 SDF SMILES Flexibase

39893395

Analogs

35686397
16693954

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-chloroanilino)methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitrile (5E)-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)	3.11	8.98	-18.56	1	5	0	75	329.787	4	↓ MOL2 SDF SMILES Flexibase

39893396

Analogs

35686397
16693954

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-chloroanilino)methylene]-1-isopropyl-4-methyl-2,6-dioxo-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)	2.97	8.61	-20.7	1	5	0	75	329.787	3	↓ MOL2 SDF SMILES Flexibase

39893397

Analogs

35686397
16693954

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-chloroanilino)methylene]-4-methyl-1-[(1R)-1-methylpropyl]-2,6-dioxo-pyridine-3-carbonitri (5E)-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)	3.47	9.88	-17.49	1	5	0	75	343.814	4	↓ MOL2 SDF SMILES Flexibase

39893398

Analogs

35686397
16693954

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-chloroanilino)methylene]-4-methyl-1-[(1S)-1-methylpropyl]-2,6-dioxo-pyridine-3-carbonitri (5E)-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)	3.47	9.88	-17.49	1	5	0	75	343.814	4	↓ MOL2 SDF SMILES Flexibase

39893399

Analogs

35686397
16693954

Draw Identity 99% 90% 80% 70%

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

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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)	3.67	9.76	-18.45	1	5	0	75	343.814	5	↓ MOL2 SDF SMILES Flexibase

39893400

Analogs

35686397
16693954

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-chloroanilino)methylene]-1-isobutyl-4-methyl-2,6-dioxo-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)	3.35	9.33	-20.61	1	5	0	75	343.814	4	↓ MOL2 SDF SMILES Flexibase

39893401

Analogs

35686397
16693954

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-chloroanilino)methylene]-4-methyl-2,6-dioxo-1-pentyl-pyridine-3-carbonitrile (5E)-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)	4.17	10.54	-18.37	1	5	0	75	357.841	6	↓ MOL2 SDF SMILES Flexibase

39893402

Analogs

35686397
16693954

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3-chloroanilino)methylene]-1-hexyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (5E)-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)	4.68	11.32	-18.37	1	5	0	75	371.868	7	↓ MOL2 SDF SMILES Flexibase

39893403

Analogs

35686397
13625347
16693954

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-5-[(3-chloroanilino)methylene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-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)	2.49	7.85	-22.91	1	6	0	84	359.813	6	↓ MOL2 SDF SMILES Flexibase

39893415

Analogs

3098616

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3,4-dimethylanilino)methylene]-1-ethyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (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)	2.78	8.91	-17.3	1	5	0	75	309.369	3	↓ MOL2 SDF SMILES Flexibase

39893416

Analogs

3098616

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3,4-dimethylanilino)methylene]-4-methyl-2,6-dioxo-1-propyl-pyridine-3-carbonitrile (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)	3.28	9.66	-17.18	1	5	0	75	323.396	4	↓ MOL2 SDF SMILES Flexibase

39893417

Analogs

3098616
5021824
3152986

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3,4-dimethylanilino)methylene]-1-isopropyl-4-methyl-2,6-dioxo-pyridine-3-carbonitrile (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)	3.14	9.48	-16.54	1	5	0	75	323.396	3	↓ MOL2 SDF SMILES Flexibase

39893418

Analogs

3098616
5021824
3152986

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3,4-dimethylanilino)methylene]-4-methyl-1-[(1R)-1-methylpropyl]-2,6-dioxo-pyridine-3-carbon (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)	3.64	10.56	-16.2	1	5	0	75	337.423	4	↓ MOL2 SDF SMILES Flexibase

39893419

Analogs

3098616
5021824
3152986

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3,4-dimethylanilino)methylene]-4-methyl-1-[(1S)-1-methylpropyl]-2,6-dioxo-pyridine-3-carbon (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)	3.64	10.56	-16.23	1	5	0	75	337.423	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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