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ZINC Item

Suppliers, Protomers, & Similar Substances

10969477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide 1-methyl-N-[1-(4-methylsulfonylp…

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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)	-0.09	-4.12	-16.88	1	7	0	96	337.401	4	↓ MOL2 SDF SMILES Flexibase

10969481

Analogs

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Popular Name: 1-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide 1-methyl-N-[1-(4-methylsulfonylp…

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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)	-0.09	-4.12	-16.63	1	7	0	96	337.401	4	↓ MOL2 SDF SMILES Flexibase

52879026

Analogs

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Popular Name: (2R)-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]-2-phenyl-propanoic (2R)-2-[(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)	0.11	4.13	-51.89	2	7	-1	111	288.283	4	↓ MOL2 SDF SMILES Flexibase

52879028

Analogs

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Popular Name: (2S)-2-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]-2-phenyl-propanoic (2S)-2-[(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)	0.11	4.12	-51.53	2	7	-1	111	288.283	4	↓ MOL2 SDF SMILES Flexibase

53372982

Analogs

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Popular Name: methyl 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)	0.40	6.47	-12.84	1	7	0	88	396.241	6	↓ MOL2 SDF SMILES Flexibase

53372985

Analogs

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Popular Name: methyl 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)	0.40	6.6	-12.81	1	7	0	88	396.241	6	↓ MOL2 SDF SMILES Flexibase

23038565

Analogs

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Popular Name: N-[(4-ethoxy-3-methoxy-phenyl)methyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(4-ethoxy-3-methoxy-phenyl)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)	0.75	6.25	-12.02	0	7	0	71	333.388	6	↓ MOL2 SDF SMILES Flexibase

14804336

Analogs

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Popular Name: N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[[2-(dimethylsulfamoyl)phenyl]…

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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)	-0.25	2.81	-16.66	1	8	0	99	352.416	5	↓ MOL2 SDF SMILES Flexibase

63000177

Analogs

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Popular Name: N-[(1S)-2-hydroxy-1-phenyl-ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(1S)-2-hydroxy-1-phenyl-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)	-0.21	-0.11	-8.7	3	6	0	91	261.281	4	↓ MOL2 SDF SMILES Flexibase

63000178

Analogs

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Popular Name: N-[(1R)-2-hydroxy-1-phenyl-ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(1R)-2-hydroxy-1-phenyl-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)	-0.21	-0.11	-8.67	3	6	0	91	261.281	4	↓ MOL2 SDF SMILES Flexibase

63000498

Analogs

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Popular Name: N-[(1R)-2-hydroxy-1-phenyl-ethyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(1R)-2-hydroxy-1-phenyl-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)	0.03	1.48	-8.97	2	6	0	82	275.308	4	↓ MOL2 SDF SMILES Flexibase

63000499

Analogs

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Popular Name: N-[(1S)-2-hydroxy-1-phenyl-ethyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(1S)-2-hydroxy-1-phenyl-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)	0.03	1.49	-8.94	2	6	0	82	275.308	4	↓ MOL2 SDF SMILES Flexibase

63238068

Analogs

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Popular Name: 6-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-pyridazine-3-carboxamide 6-oxo-N-[[2-(trifluoromethyl)phe…

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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	3.62	-9.35	2	5	0	71	299.252	4	↓ MOL2 SDF SMILES Flexibase

69489832

Analogs

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Popular Name: N-[(2-ethoxyphenyl)methyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(2-ethoxyphenyl)methyl]-N,1-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)	1.11	7.71	-9.53	0	6	0	62	303.362	5	↓ MOL2 SDF SMILES Flexibase

69489943

Analogs

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Popular Name: N-[(2-methoxy-5-methyl-phenyl)methyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(2-methoxy-5-methyl-phenyl)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)	1.16	7.52	-9.79	0	6	0	62	303.362	4	↓ MOL2 SDF SMILES Flexibase

69508092

Analogs

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Popular Name: methyl 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)	0.78	5.01	-11.69	1	7	0	88	339.298	5	↓ MOL2 SDF SMILES Flexibase

69508095

Analogs

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Popular Name: methyl 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)	0.78	5.3	-10.05	1	7	0	88	339.298	5	↓ MOL2 SDF SMILES Flexibase

69660515

Analogs

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Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(2,4-dimethoxyphenyl)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)	0.77	4.96	-9.92	0	7	0	71	319.361	5	↓ MOL2 SDF SMILES Flexibase

55460464

Analogs

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Popular Name: 6-oxo-N-[(1S)-1-phenylpropyl]-4,5-dihydro-1H-pyridazine-3-carboxamide 6-oxo-N-[(1S)-1-phenylpropyl]-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)	0.40	3.67	-7.35	2	5	0	71	259.309	4	↓ MOL2 SDF SMILES Flexibase

55460467

Analogs

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Popular Name: 6-oxo-N-[(1R)-1-phenylpropyl]-4,5-dihydro-1H-pyridazine-3-carboxamide 6-oxo-N-[(1R)-1-phenylpropyl]-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)	0.40	3.66	-7.33	2	5	0	71	259.309	4	↓ MOL2 SDF SMILES Flexibase

55460631

Analogs

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Popular Name: N-[(2,4-difluorophenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(2,4-difluorophenyl)methyl]-6…

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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)	0.49	2.28	-9.07	2	5	0	71	267.235	3	↓ MOL2 SDF SMILES Flexibase

55470493

Analogs

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Popular Name: N-benzyl-N-(2-hydroxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-benzyl-N-(2-hydroxyethyl)-1-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)	0.09	3.99	-9.79	1	6	0	73	289.335	5	↓ MOL2 SDF SMILES Flexibase

65538260

Analogs

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Popular Name: methyl 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)	0.99	8.78	-11.69	0	7	0	79	331.372	6	↓ MOL2 SDF SMILES Flexibase

69740846

Analogs

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Popular Name: N-[(4-bromo-3-fluoro-phenyl)methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(4-bromo-3-fluoro-phenyl)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)	1.38	4.47	-9.82	1	5	0	62	342.168	3	↓ MOL2 SDF SMILES Flexibase

67113091

Analogs

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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)	0.96	8.47	-11.46	0	7	0	79	331.372	7	↓ MOL2 SDF SMILES Flexibase

40445326

Analogs

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Popular Name: N-[(1S)-1-(5-fluoro-2-methoxy-phenyl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(1S)-1-(5-fluoro-2-methoxy-ph…

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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)	0.95	2.52	-9.33	2	6	0	80	293.298	4	↓ MOL2 SDF SMILES Flexibase

40445327

Analogs

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Popular Name: N-[(1R)-1-(5-fluoro-2-methoxy-phenyl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(1R)-1-(5-fluoro-2-methoxy-ph…

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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)	0.95	2.51	-9.25	2	6	0	80	293.298	4	↓ MOL2 SDF SMILES Flexibase

49248914

Analogs

37842177

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Popular Name: N-[(3-hydroxyphenyl)methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(3-hydroxyphenyl)methyl]-1-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)	-0.02	0.95	-9.84	2	6	0	82	261.281	3	↓ MOL2 SDF SMILES Flexibase

49304218

Analogs

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Popular Name: N-[(4-bromo-2-chloro-phenyl)methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(4-bromo-2-chloro-phenyl)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)	1.90	4.84	-8.38	1	5	0	62	358.623	3	↓ MOL2 SDF SMILES Flexibase

49314913

Analogs

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Popular Name: 1-methyl-N-(1-methyl-1-phenyl-ethyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide 1-methyl-N-(1-methyl-1-phenyl-et…

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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)	1.49	5.1	-7.57	1	5	0	62	273.336	3	↓ MOL2 SDF SMILES Flexibase

37716594

Analogs

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Popular Name: 3-[[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]methyl]benzoic 3-[[(6-oxo-4,5-dihydro-1H-pyrida…

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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)	0.12	2.76	-53.25	2	7	-1	111	274.256	4	↓ MOL2 SDF SMILES Flexibase

37716611

Analogs

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Popular Name: 3-[[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]methyl]benzoic 3-[[(1-methyl-6-oxo-4,5-dihydrop…

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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)	0.37	4.37	-53.35	1	7	-1	102	288.283	4	↓ MOL2 SDF SMILES Flexibase

37841307

Analogs

55737069
35206845
23537095
35127834

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Popular Name: N-[(3-chlorophenyl)methyl]-N-isopropyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(3-chlorophenyl)methyl]-N-iso…

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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)	1.81	6.83	-8.99	1	5	0	62	307.781	4	↓ MOL2 SDF SMILES Flexibase

37841700

Analogs

59037566
59037567
35127399
21758679
21758676

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Popular Name: N-ethyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-ethyl-N-[(1S)-1-(4-fluoropheny…

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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)	1.58	6.55	-8.68	1	5	0	62	291.326	4	↓ MOL2 SDF SMILES Flexibase

37841701

Analogs

59037566
59037567
35127399
21758679
21758676

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Popular Name: N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-ethyl-N-[(1R)-1-(4-fluoropheny…

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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)	1.58	6.26	-9.43	1	5	0	62	291.326	4	↓ MOL2 SDF SMILES Flexibase

37841705

Analogs

44889386
23537095
35127834

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dichlorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(3,5-dichlorophenyl)methyl]-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)	1.77	5.59	-8.67	1	5	0	62	314.172	3	↓ MOL2 SDF SMILES Flexibase

37842046

Analogs

6052396

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-ethoxyphenyl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(2-ethoxyphenyl)methyl]-N-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)	0.87	6.1	-9.07	1	6	0	71	289.335	5	↓ MOL2 SDF SMILES Flexibase

37842080

Analogs

45766908
35127883
5851726
21934515
24839989

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-hydroxy-3-methoxy-phenyl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(4-hydroxy-3-methoxy-phenyl)m…

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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)	-0.18	1.7	-12.35	2	7	0	91	291.307	4	↓ MOL2 SDF SMILES Flexibase

37842094

Analogs

43485134
48576787
35127489
35127901
35127808

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-hydroxyphenyl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(4-hydroxyphenyl)methyl]-N-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)	0.00	1.71	-10.55	2	6	0	82	261.281	3	↓ MOL2 SDF SMILES Flexibase

37842148

Analogs

42117375
60349168
6052396

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-hydroxyphenyl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(2-hydroxyphenyl)methyl]-N-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)	0.42	3.23	-9.55	2	6	0	82	261.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	4.25	-48.14	1	6	-1	85	260.273	3	↓ MOL2 SDF SMILES Flexibase

37842177

Analogs

48736092
49248914
5851726

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-hydroxyphenyl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(3-hydroxyphenyl)methyl]-N-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)	-0.02	1.71	-11.2	2	6	0	82	261.281	3	↓ MOL2 SDF SMILES Flexibase

37842352

Analogs

40474100
40474101
42117375
59037551
59037552

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-hydroxyphenyl)ethyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(1S)-1-(2-hydroxyphenyl)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)	0.98	2.12	-9.68	2	6	0	82	275.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	2.87	-49.6	1	6	-1	85	274.3	3	↓ MOL2 SDF SMILES Flexibase

37842353

Analogs

40474100
40474101
42117375
59037551
59037552

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-hydroxyphenyl)ethyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-[(1R)-1-(2-hydroxyphenyl)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)	0.98	2.12	-9.99	2	6	0	82	275.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	2.87	-51.03	1	6	-1	85	274.3	3	↓ MOL2 SDF SMILES Flexibase

37842394

Analogs

40474100
40474101
48736092
35206845
19575570

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-ethyl-N-[(1S)-1-(3-hydroxyphen…

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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)	0.91	3.63	-9.16	2	6	0	82	289.335	4	↓ MOL2 SDF SMILES Flexibase

37842395

Analogs

40474100
40474101
48736092
35206845
19575570

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide N-ethyl-N-[(1R)-1-(3-hydroxyphen…

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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)	0.91	3.33	-11.12	2	6	0	82	289.335	4	↓ MOL2 SDF SMILES Flexibase

42117375

Analogs

37842353
37842352
37842148

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-hydroxyphenyl)methyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide N-[(2-hydroxyphenyl)methyl]-N,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)	0.67	3.53	-9.78	1	6	0	73	275.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	4.28	-39.73	0	6	-1	76	274.3	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10506
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 = 10506 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10506&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', {
        "ring.id": "10506"        

    });
</script>

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