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ZINC Item

Suppliers, Protomers, & Similar Substances

21533814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxyphenyl)-3-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]isoxazolo[3,4-d]pyridazin-7-one 4-(3-methoxyphenyl)-3-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)	4.23	9.47	-15.12	0	6	0	70	415.371	5	↓ MOL2 SDF SMILES Flexibase

21533817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxyphenyl)-3-methyl-6-[[5-methyl-2-(2-thienyl)oxazol-4-yl]methyl]isoxazolo[3,4-d]pyridazin- 4-(3-methoxyphenyl)-3-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)	3.81	6.59	-18.09	0	8	0	96	434.477	5	↓ MOL2 SDF SMILES Flexibase

21533820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methoxyphenyl)-3-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]isoxazolo[3,4-d]pyridazin-7-one 4-(4-methoxyphenyl)-3-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)	4.25	9.48	-16.42	0	6	0	70	415.371	5	↓ MOL2 SDF SMILES Flexibase

21533822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methoxyphenyl)-3-methyl-6-[[5-methyl-2-(2-thienyl)oxazol-4-yl]methyl]isoxazolo[3,4-d]pyridazin- 4-(4-methoxyphenyl)-3-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)	3.83	6.6	-16.74	0	8	0	96	434.477	5	↓ MOL2 SDF SMILES Flexibase

21533825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethyl-6-[[5-methyl-2-(2-thienyl)oxazol-4-yl]methyl]isoxazolo[3,4-d]pyridazin-7-one 3,4-dimethyl-6-[[5-methyl-2-(2-t…

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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)	2.32	4.6	-17.56	0	7	0	87	342.38	3	↓ MOL2 SDF SMILES Flexibase

21534094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-propyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[3-[4-(furan-2-carbonyl)pipera…

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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	5.72	-24.33	0	10	0	115	399.407	4	↓ MOL2 SDF SMILES Flexibase

21534459

Analogs

35479587

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-methoxyphenyl)-3-methyl-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]-N-propyl-butanamide 4-[4-(4-methoxyphenyl)-3-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)	2.31	6.16	-23.9	1	8	0	99	384.436	8	↓ MOL2 SDF SMILES Flexibase

62591941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[[4-(3-bromophenyl)sulfonylpip…

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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)	1.88	3.96	-21.52	0	9	0	102	482.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.34	-52.11	1	9	1	103	483.368	4	↓ MOL2 SDF SMILES Flexibase

58309104

Analogs

35479587
35479590

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dichlorophenyl)-2-(3-methyl-7-oxo-4-phenyl-isoxazolo[3,4-d]pyridazin-6-yl)acetamide N-(2,3-dichlorophenyl)-2-(3-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)	3.79	8.51	-17.48	1	7	0	90	429.263	4	↓ MOL2 SDF SMILES Flexibase

58312535

Analogs

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Popular Name: 6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-4-phenyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(3-ethyl-1,2,4-oxadiazol-5-yl…

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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	4.85	-17	0	8	0	100	337.339	4	↓ MOL2 SDF SMILES Flexibase

58325733

Analogs

35479587
35479608

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-ethyl]-3-methyl-4-phenyl-isoxazolo[3,4-d]pyridaz 6-[2-(5,6-dihydrobenzo[b][1]benz…

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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)	4.60	13.5	-22.44	0	7	0	81	462.509	3	↓ MOL2 SDF SMILES Flexibase

58327052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2R)-2-hydroxy-3-(3-methylphe…

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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)	1.74	3.99	-20.53	1	7	0	90	329.356	5	↓ MOL2 SDF SMILES Flexibase

58327055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2S)-2-hydroxy-3-(3-methylphe…

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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)	1.74	4.8	-19.09	1	7	0	90	329.356	5	↓ MOL2 SDF SMILES Flexibase

58330710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methyl-7-oxo-4-phenyl-isoxazolo[3,4-d]pyridazin-6-yl)propanamide 3-(3-methyl-7-oxo-4-phenyl-isoxa…

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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)	0.73	2.64	-16.48	2	7	0	104	298.302	4	↓ MOL2 SDF SMILES Flexibase

58331148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-3-(3,4-dimethyl-7-oxo-isoxazolo[3,4-d]pyridazin-6-yl)-2-hydroxy-propoxy]benzonitrile 4-[(2S)-3-(3,4-dimethyl-7-oxo-is…

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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)	1.07	4.59	-21.28	1	8	0	114	340.339	5	↓ MOL2 SDF SMILES Flexibase

58331149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-3-(3,4-dimethyl-7-oxo-isoxazolo[3,4-d]pyridazin-6-yl)-2-hydroxy-propoxy]benzonitrile 4-[(2R)-3-(3,4-dimethyl-7-oxo-is…

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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)	1.07	3.74	-22.52	1	8	0	114	340.339	5	↓ MOL2 SDF SMILES Flexibase

58332814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2R)-2-hydroxy-3-(4-methylphe…

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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)	1.76	3.99	-20.3	1	7	0	90	329.356	5	↓ MOL2 SDF SMILES Flexibase

58332815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2S)-2-hydroxy-3-(4-methylphe…

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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)	1.76	4.8	-18.87	1	7	0	90	329.356	5	↓ MOL2 SDF SMILES Flexibase

58342742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-(4-fluorophenyl)-2-hydroxy-ethyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2R)-2-(4-fluorophenyl)-2-hyd…

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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)	1.25	4.54	-16.79	1	6	0	81	303.293	3	↓ MOL2 SDF SMILES Flexibase

58342743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-(4-fluorophenyl)-2-hydroxy-ethyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2S)-2-(4-fluorophenyl)-2-hyd…

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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)	1.25	3.73	-18.1	1	6	0	81	303.293	3	↓ MOL2 SDF SMILES Flexibase

58342784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-hydroxy-2-phenyl-ethyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2R)-2-hydroxy-2-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)	1.09	4.47	-16.53	1	6	0	81	285.303	3	↓ MOL2 SDF SMILES Flexibase

58342785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-hydroxy-2-phenyl-ethyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2S)-2-hydroxy-2-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)	1.09	3.66	-18.05	1	6	0	81	285.303	3	↓ MOL2 SDF SMILES Flexibase

58342812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3-methyl-7-oxo-4-phenyl-isoxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile (2R)-2-[(3-methyl-7-oxo-4-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)	1.61	7.87	-25.52	0	7	0	109	333.351	5	↓ MOL2 SDF SMILES Flexibase

58342813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3-methyl-7-oxo-4-phenyl-isoxazolo[3,4-d]pyridazin-6-yl)methyl]pentanedinitrile (2S)-2-[(3-methyl-7-oxo-4-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)	1.61	8.11	-18.69	0	7	0	109	333.351	5	↓ MOL2 SDF SMILES Flexibase

58342842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2R)-2-(3-fluorophenyl)-2-hyd…

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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)	1.23	4.54	-16.16	1	6	0	81	303.293	3	↓ MOL2 SDF SMILES Flexibase

58342843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2S)-2-(3-fluorophenyl)-2-hyd…

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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)	1.23	3.73	-20.02	1	6	0	81	303.293	3	↓ MOL2 SDF SMILES Flexibase

58343053

Analogs

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Popular Name: 6-[(2R)-3-[benzyl(methyl)amino]-2-hydroxy-propyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2R)-3-[benzyl(methyl)amino]-…

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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)	1.06	6.31	-48.52	2	7	1	86	343.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.92	-17.55	1	7	0	84	342.399	6	↓ MOL2 SDF SMILES Flexibase

58343054

Analogs

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Popular Name: 6-[(2S)-3-[benzyl(methyl)amino]-2-hydroxy-propyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[(2S)-3-[benzyl(methyl)amino]-…

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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)	1.06	5.53	-49.4	2	7	1	86	343.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.15	-18.66	1	7	0	84	342.399	6	↓ MOL2 SDF SMILES Flexibase

13797605

Analogs

33755346

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methyl-7-oxo-4-phenylisoxazolo[3,4-d]pyridazin-6(7H)-yl)propanoic acid 3-(3-methyl-7-oxo-4-phenylisoxaz…

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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)	1.24	5.91	-60.02	0	7	-1	101	298.278	4	↓ MOL2 SDF SMILES Flexibase

13797608

Analogs

33755346
34565636

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)butanoic 4-(3-methyl-7-oxo-4-phenyl-isoxa…

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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)	1.52	6.72	-61.8	0	7	-1	101	312.305	5	↓ MOL2 SDF SMILES Flexibase

13797610

Analogs

33755343
33755344

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dimethyl-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl)acetic 2-(3,4-dimethyl-7-oxo-isoxazolo[…

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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)	-0.48	2.82	-66.11	0	7	-1	101	222.18	2	↓ MOL2 SDF SMILES Flexibase

13797613

Analogs

33755343
33755344

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dimethyl-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl)butanoic 4-(3,4-dimethyl-7-oxo-isoxazolo[…

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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)	0.06	4.13	-63.99	0	7	-1	101	250.234	4	↓ MOL2 SDF SMILES Flexibase

13797618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(4-chlorophenyl)-3-methyl-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]propanoic 3-[4-(4-chlorophenyl)-3-methyl-7…

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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)	1.92	6.43	-58.3	0	7	-1	101	332.723	4	↓ MOL2 SDF SMILES Flexibase

13797621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]butanoic 4-[4-(4-chlorophenyl)-3-methyl-7…

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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)	2.19	7.24	-60.24	0	7	-1	101	346.75	5	↓ MOL2 SDF SMILES Flexibase

13797624

Analogs

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Popular Name: 2-[3-methyl-4-(4-nitrophenyl)-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]acetic 2-[3-methyl-4-(4-nitrophenyl)-7-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	4760	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR_BOVIN	P16116	Aldose Reductase, Bovin	4760	0.31	Binding ≤ 10μM

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)	0.93	6.08	-62.4	0	10	-1	147	329.248	4	↓ MOL2 SDF SMILES Flexibase

13797627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methyl-4-(3-nitrophenyl)-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]acetic 2-[3-methyl-4-(3-nitrophenyl)-7-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	4460	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR_BOVIN	P16116	Aldose Reductase, Bovin	4460	0.31	Binding ≤ 10μM

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	6.08	-70.42	0	10	-1	147	329.248	4	↓ MOL2 SDF SMILES Flexibase

13797630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-methyl-4-(2-nitrophenyl)-7-oxo-isoxazolo[4,3-d]pyridazin-6-yl]acetic 2-[3-methyl-4-(2-nitrophenyl)-7-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	6060	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR_BOVIN	P16116	Aldose Reductase, Bovin	6060	0.30	Binding ≤ 10μM

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)	0.88	5.85	-74.06	0	10	-1	147	329.248	4	↓ MOL2 SDF SMILES Flexibase

13797632

Analogs

33755346

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)pentanoic 5-(3-methyl-7-oxo-4-phenyl-isoxa…

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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)	2.02	7.5	-59.11	0	7	-1	101	326.332	6	↓ MOL2 SDF SMILES Flexibase

13797635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)propanoic (2S)-2-(3-methyl-7-oxo-4-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)	1.34	6.2	-62.85	0	7	-1	101	298.278	3	↓ MOL2 SDF SMILES Flexibase

13797638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)propanoic (2R)-2-(3-methyl-7-oxo-4-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)	1.34	6.2	-60.98	0	7	-1	101	298.278	3	↓ MOL2 SDF SMILES Flexibase

13797641

Analogs

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Popular Name: 2-(3-methyl-7-oxo-4-phenylisoxazolo[3,4-d]pyridazin-6(7H)-yl)butanoic acid 2-(3-methyl-7-oxo-4-phenylisoxaz…

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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)	1.84	7.15	-63.34	0	7	-1	101	312.305	4	↓ MOL2 SDF SMILES Flexibase

13797644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methyl-7-oxo-4-phenylisoxazolo[3,4-d]pyridazin-6(7H)-yl)butanoic acid 2-(3-methyl-7-oxo-4-phenylisoxaz…

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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)	1.84	7.08	-61.95	0	7	-1	101	312.305	4	↓ MOL2 SDF SMILES Flexibase

13797647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)pentanoic (2S)-2-(3-methyl-7-oxo-4-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)	2.40	7.91	-63.62	0	7	-1	101	326.332	5	↓ MOL2 SDF SMILES Flexibase

13797650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)pentanoic (2R)-2-(3-methyl-7-oxo-4-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)	2.40	7.84	-62.23	0	7	-1	101	326.332	5	↓ MOL2 SDF SMILES Flexibase

13797652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-4-(3-methyl-7-oxo-4-phenyl-isoxazolo[4,3-d]pyridazin-6-yl)but-2-enoic (E)-4-(3-methyl-7-oxo-4-phenyl-i…

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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	6.5	-61.92	0	7	-1	101	310.289	4	↓ MOL2 SDF SMILES Flexibase

62626178

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)	1.60	6.95	-23.92	0	11	0	142	486.506	7	↓ MOL2 SDF SMILES Flexibase

69166527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethyl-7-oxo-isoxazolo[3,4-d]pyridazin-6-yl)-N-(3-fluorophenyl)propanamide 3-(3,4-dimethyl-7-oxo-isoxazolo[…

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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	5.15	-23.02	1	7	0	90	330.319	4	↓ MOL2 SDF SMILES Flexibase

63015505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-6-(3-methylsulfonylpropyl)-7-oxo-isoxazolo[3,4-d]pyridazine-4-carboxylic 3-methyl-6-(3-methylsulfonylprop…

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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)	-0.46	1.17	-49.5	0	9	-1	135	314.299	5	↓ MOL2 SDF SMILES Flexibase

66858984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclopentyl-N-[1-[(3,4-dimethyl-7-oxo-isoxazolo[3,4-d]pyridazin-6-yl)methyl]-4-piperidyl]acetamide 2-cyclopentyl-N-[1-[(3,4-dimethy…

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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)	1.84	8.01	-46.26	2	8	1	94	388.492	5	↓ MOL2 SDF SMILES Flexibase

65330106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dimethyl-7-oxo-isoxazolo[3,4-d]pyridazin-6-yl)-N-(2-furylmethyl)butanamide 4-(3,4-dimethyl-7-oxo-isoxazolo[…

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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)	0.58	4.13	-23.52	1	8	0	103	330.344	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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