ZINC 12

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ZINC Item

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50907075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-propylpiperidine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one 3-(4-propylpiperidine-1-carbonyl…

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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)	1.48	4.5	-7.21	1	5	0	62	251.33	3	↓ MOL2 SDF SMILES Flexibase

36165883

Analogs

36165885
36165887
37983837
35128152
35128154

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one 3-[(2S,6R)-2,6-dimethylpiperidin…

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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)	0.65	3.43	-8.79	1	5	0	62	237.303	1	↓ MOL2 SDF SMILES Flexibase

36165885

Analogs

36165887
37983837
36165883
35128152
35128154

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one 3-[(2S,6S)-2,6-dimethylpiperidin…

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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)	0.65	3.62	-6.91	1	5	0	62	237.303	1	↓ MOL2 SDF SMILES Flexibase

36165887

Analogs

37983837
36165883
36165885
35128152
35128154

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one 3-[(2R,6R)-2,6-dimethylpiperidin…

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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)	0.65	3.67	-6.74	1	5	0	62	237.303	1	↓ MOL2 SDF SMILES Flexibase

36974565

Analogs

48263401
48802393
48802396
30860517
30860528

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic (3S)-1-(1-methyl-6-oxo-4,5-dihyd…

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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)	-0.65	4.64	-49.38	0	7	-1	93	266.277	2	↓ MOL2 SDF SMILES Flexibase

36974567

Analogs

48263401
48802393
48802396
30860517
30860528

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic (3R)-1-(1-methyl-6-oxo-4,5-dihyd…

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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)	-0.65	4.42	-49.07	0	7	-1	93	266.277	2	↓ MOL2 SDF SMILES Flexibase

36974613

Analogs

37841752
37842130
37842131
48802393
48802396

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylic (3S)-1-(6-oxo-4,5-dihydro-1H-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)	-0.90	3.03	-46.62	1	7	-1	102	252.25	2	↓ MOL2 SDF SMILES Flexibase

36974615

Analogs

37841752
37842130
37842131
48802393
48802396

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylic (3R)-1-(6-oxo-4,5-dihydro-1H-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)	-0.90	2.98	-49.03	1	7	-1	102	252.25	2	↓ MOL2 SDF SMILES Flexibase

62842435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-4-carboxylic 4-methyl-1-(6-oxo-4,5-dihydro-1H…

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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)	-0.65	3.31	-49.47	1	7	-1	102	266.277	2	↓ MOL2 SDF SMILES Flexibase

62842486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-4-carboxylic 4-methyl-1-(1-methyl-6-oxo-4,5-d…

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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)	-0.41	4.73	-48	0	7	-1	93	280.304	2	↓ MOL2 SDF SMILES Flexibase

62844781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(6-oxo-4,5-dihydro-1H-…

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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)	-0.32	3.75	-48.2	1	7	-1	102	280.304	3	↓ MOL2 SDF SMILES Flexibase

62844798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(1-methyl-6-oxo-4,5-di…

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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)	-0.08	5.21	-47.18	0	7	-1	93	294.331	3	↓ MOL2 SDF SMILES Flexibase

62845128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-4-propyl-piperidine-4-carboxylic 1-(6-oxo-4,5-dihydro-1H-pyridazi…

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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)	0.24	4.51	-48.63	1	7	-1	102	294.331	4	↓ MOL2 SDF SMILES Flexibase

62868826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(6-oxo-4,5-dihyd…

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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)	-0.65	3.56	-49.88	1	7	-1	102	266.277	2	↓ MOL2 SDF SMILES Flexibase

62868827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(6-oxo-4,5-dihyd…

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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)	-0.65	3.75	-49.52	1	7	-1	102	266.277	2	↓ MOL2 SDF SMILES Flexibase

62869042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(1-methyl-6-oxo-…

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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)	-0.41	5.17	-49.96	0	7	-1	93	280.304	2	↓ MOL2 SDF SMILES Flexibase

62869043

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(1-methyl-6-oxo-…

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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)	-0.41	5.36	-49.79	0	7	-1	93	280.304	2	↓ MOL2 SDF SMILES Flexibase

62869951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(6-oxo-4,5-dihydr…

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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)	-0.32	4.02	-48.55	1	7	-1	102	280.304	3	↓ MOL2 SDF SMILES Flexibase

62869952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(6-oxo-4,5-dihydr…

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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)	-0.32	4.24	-48.13	1	7	-1	102	280.304	3	↓ MOL2 SDF SMILES Flexibase

62869985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(1-methyl-6-oxo-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)	-0.08	5.63	-48.49	0	7	-1	93	294.331	3	↓ MOL2 SDF SMILES Flexibase

62869986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(1-methyl-6-oxo-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)	-0.08	5.85	-48.29	0	7	-1	93	294.331	3	↓ MOL2 SDF SMILES Flexibase

62871885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(6-oxo-4,5-dihydro-1H-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)	0.24	4.78	-49.23	1	7	-1	102	294.331	4	↓ MOL2 SDF SMILES Flexibase

62871886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(6-oxo-4,5-dihydro-1H-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)	0.24	4.99	-48.6	1	7	-1	102	294.331	4	↓ MOL2 SDF SMILES Flexibase

62960651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4,4-diethylpiperidine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one 3-(4,4-diethylpiperidine-1-carbo…

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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)	1.31	4.37	-6.96	1	5	0	62	265.357	3	↓ MOL2 SDF SMILES Flexibase

37841403

Analogs

12056591
12056588

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide (2S)-N-methyl-1-(6-oxo-4,5-dihyd…

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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)	-0.92	1.82	-14.57	2	7	0	91	266.301	2	↓ MOL2 SDF SMILES Flexibase

37841404

Analogs

12056591
12056588

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide (2R)-N-methyl-1-(6-oxo-4,5-dihyd…

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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)	-0.92	1.81	-15.55	2	7	0	91	266.301	2	↓ MOL2 SDF SMILES Flexibase

37841644

Analogs

48607589
48607590
12056588
12056591

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-piperidyl]acetamide N-[(3R)-1-(6-oxo-4,5-dihydro-1H-…

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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)	-1.38	0.82	-16.79	2	7	0	91	266.301	2	↓ MOL2 SDF SMILES Flexibase

37841645

Analogs

48607589
48607590
12056588
12056591

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-piperidyl]acetamide N-[(3S)-1-(6-oxo-4,5-dihydro-1H-…

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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)	-1.38	0.65	-17.29	2	7	0	91	266.301	2	↓ MOL2 SDF SMILES Flexibase

37841915

Analogs

39363271
39363272
41165393
35153664
35153666

Draw Identity 99% 90% 80% 70%

Popular Name: 6-oxo-3-[(3S)-3-[(sulfamoylamino)methyl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazine 6-oxo-3-[(3S)-3-[(sulfamoylamino…

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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)	-1.60	-3.53	-19.1	4	9	0	134	317.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.60	-3.9	-44.89	3	9	-1	136	316.363	4	↓ MOL2 SDF SMILES Flexibase

37841916

Analogs

39363271
39363272
41165393
35153664
35153666

Draw Identity 99% 90% 80% 70%

Popular Name: 6-oxo-3-[(3R)-3-[(sulfamoylamino)methyl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazine 6-oxo-3-[(3R)-3-[(sulfamoylamino…

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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)	-1.60	-3.35	-17.39	4	9	0	134	317.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.60	-3.72	-44.68	3	9	-1	136	316.363	4	↓ MOL2 SDF SMILES Flexibase

37841933

Analogs

39363271
39363272
35128207
35128229
35128227

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-piperidyl]methylurea [(3R)-1-(6-oxo-4,5-dihydro-1H-py…

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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)	-1.08	-1.45	-15	4	8	0	117	281.316	3	↓ MOL2 SDF SMILES Flexibase

37841934

Analogs

39363271
39363272
35128207
35128229
35128227

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Popular Name: [(3S)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3-piperidyl]methylurea [(3S)-1-(6-oxo-4,5-dihydro-1H-py…

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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)	-1.08	-1.28	-13.5	4	8	0	117	281.316	3	↓ MOL2 SDF SMILES Flexibase

37841992

Analogs

49091068
49091071
49091074
49091077
57333135

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Popular Name: (3S,6R)-6-methyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide (3S,6R)-6-methyl-1-(6-oxo-4,5-di…

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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)	-1.08	-0.29	-11.94	3	7	0	105	266.301	2	↓ MOL2 SDF SMILES Flexibase

37841993

Analogs

49091068
49091071
49091074
49091077
57333135

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-methyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide (3S,6S)-6-methyl-1-(6-oxo-4,5-di…

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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)	-1.08	-0.29	-11.25	3	7	0	105	266.301	2	↓ MOL2 SDF SMILES Flexibase

37841994

Analogs

49091068
49091071
49091074
49091077
57333135

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-methyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide (3R,6R)-6-methyl-1-(6-oxo-4,5-di…

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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)	-1.08	-0.24	-11.43	3	7	0	105	266.301	2	↓ MOL2 SDF SMILES Flexibase

37841995

Analogs

49091068
49091071
49091074
49091077
57333135

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-methyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide (3R,6S)-6-methyl-1-(6-oxo-4,5-di…

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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)	-1.08	0.54	-13.57	3	7	0	105	266.301	2	↓ MOL2 SDF SMILES Flexibase

37842059

Analogs

35128086
35132767

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Popular Name: 3-(4-ethylpiperidine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one 3-(4-ethylpiperidine-1-carbonyl)…

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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)	0.92	3.75	-7.2	1	5	0	62	237.303	2	↓ MOL2 SDF SMILES Flexibase

37842267

Analogs

60292813
60292815
37437610
37437606
35177593

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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)	0.22	5	-12.39	1	7	0	88	281.312	4	↓ MOL2 SDF SMILES Flexibase

37842268

Analogs

60292813
60292815
37437610
37437606
35177593

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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)	0.22	4.95	-13.13	1	7	0	88	281.312	4	↓ MOL2 SDF SMILES Flexibase

37842325

Analogs

35238920
36163709
36163711
35732138
35128225

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Popular Name: 3-[4-[[isopropyl(methyl)amino]methyl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one 3-[4-[[isopropyl(methyl)amino]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)	0.56	5.65	-42.99	2	6	1	66	295.407	4	↓ MOL2 SDF SMILES Flexibase

37842331

Analogs

36163709
36163711
35128210
35128207
35128227

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(dimethylaminomethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one 3-[4-(dimethylaminomethyl)piperi…

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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)	-0.11	4.47	-44.87	2	6	1	66	267.353	3	↓ MOL2 SDF SMILES Flexibase

37842410

Analogs

35247332

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(diethylamino)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one 3-[4-(diethylamino)piperidine-1-…

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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)	0.26	4.52	-41.39	2	6	1	66	281.38	4	↓ MOL2 SDF SMILES Flexibase

42005624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-4-carboxamide N-methyl-1-(1-methyl-6-oxo-4,5-d…

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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)	-0.79	2.09	-15.71	1	7	0	82	280.328	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17037
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 17037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17037&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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