ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

5563000

Analogs

1238155

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(benzo[1,3]dioxol-5-ylaminomethyl)-7-phenyl-9-tert-butyl-5,7,8-triazabicyclo[4.3.0]nona-2,5,9-trie 3-(benzo[1,3]dioxol-5-ylaminomet…

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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)	4.75	9.27	-13.44	2	7	0	81	416.481	5	↓ MOL2 SDF SMILES Flexibase

17989125

Analogs

21786885
34581750

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-Dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6-ol 3,4-Dimethyl-1-phenyl-1H-pyrazol…

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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)	2.33	6.85	-11.23	1	4	0	51	239.278	1	↓ MOL2 SDF SMILES Flexibase

12001058

Analogs

12001064
40174682
40174684
40174688
40174690

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-thiazol-2-yl-propanamide (2S)-2-(3,4-dimethyl-6-oxo-1-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)	2.62	0.52	-24.79	1	7	0	82	393.472	4	↓ MOL2 SDF SMILES Flexibase

12001064

Analogs

40174682
40174684
40174688
40174690
40174692

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-thiazol-2-yl-propanamide (2R)-2-(3,4-dimethyl-6-oxo-1-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)	2.62	0.76	-26.24	1	7	0	82	393.472	4	↓ MOL2 SDF SMILES Flexibase

12001070

Analogs

12001077
40174682
40174692
40174694
40174698

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(4-methylthiazol-2-yl)propanamide (2S)-2-(3,4-dimethyl-6-oxo-1-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)	2.84	0.52	-18.48	1	7	0	82	407.499	4	↓ MOL2 SDF SMILES Flexibase

12001077

Analogs

40174682
40174692
40174694
40174698
40174700

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(4-methylthiazol-2-yl)propanamide (2R)-2-(3,4-dimethyl-6-oxo-1-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)	2.84	0.76	-19.83	1	7	0	82	407.499	4	↓ MOL2 SDF SMILES Flexibase

12001083

Analogs

12001091

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(2-furylmethyl)propanamide (2S)-2-(3,4-dimethyl-6-oxo-1-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)	2.53	1.34	-19.11	1	7	0	82	390.443	5	↓ MOL2 SDF SMILES Flexibase

12001091

Analogs

12001083

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(2-furylmethyl)propanamide (2R)-2-(3,4-dimethyl-6-oxo-1-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)	2.53	1.61	-20.73	1	7	0	82	390.443	5	↓ MOL2 SDF SMILES Flexibase

12001094

Analogs

12001100
21940448
21940451
40174753
40174755

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethyl-7-[(1S)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]-1-phenyl-pyrazolo[4,5-e]pyridin-6-one 3,4-dimethyl-7-[(1S)-1-methyl-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)	2.52	1.48	-22.6	0	6	0	60	364.449	3	↓ MOL2 SDF SMILES Flexibase

12001100

Analogs

21940448
21940451
40174753
40174755
40174761

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethyl-7-[(1R)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]-1-phenyl-pyrazolo[4,5-e]pyridin-6-one 3,4-dimethyl-7-[(1R)-1-methyl-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)	2.52	1.74	-23.19	0	6	0	60	364.449	3	↓ MOL2 SDF SMILES Flexibase

12001103

Analogs

12001107
40174753
40174755
40174761
40174763

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethyl-7-[(1S)-1-methyl-2-morpholino-2-oxo-ethyl]-1-phenyl-pyrazolo[4,5-e]pyridin-6-one 3,4-dimethyl-7-[(1S)-1-methyl-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)	1.96	0.63	-21.05	0	7	0	69	380.448	3	↓ MOL2 SDF SMILES Flexibase

12001107

Analogs

40174753
40174755
40174761
40174763
12001103

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethyl-7-[(1R)-1-methyl-2-morpholino-2-oxo-ethyl]-1-phenyl-pyrazolo[4,5-e]pyridin-6-one 3,4-dimethyl-7-[(1R)-1-methyl-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)	1.96	0.82	-22.05	0	7	0	69	380.448	3	↓ MOL2 SDF SMILES Flexibase

12001109

Analogs

12001115
40174672
40174674
40174678
40174680

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-acetamidophenyl)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)propanamide (2S)-N-(4-acetamidophenyl)-2-(3,…

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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)	2.79	0.47	-25.17	2	8	0	98	443.507	5	↓ MOL2 SDF SMILES Flexibase

12001115

Analogs

40174672
40174674
40174678
40174680
40174753

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-acetamidophenyl)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)propanamide (2R)-N-(4-acetamidophenyl)-2-(3,…

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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)	2.79	0.71	-24.94	2	8	0	98	443.507	5	↓ MOL2 SDF SMILES Flexibase

12001121

Analogs

12001125
40174777
40174779
40174781
40174783

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(2-fluorophenyl)butanamide (2S)-2-(3,4-dimethyl-6-oxo-1-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)	4.18	2.86	-18.57	1	6	0	69	418.472	5	↓ MOL2 SDF SMILES Flexibase

12001125

Analogs

40174777
40174779
40174781
40174783
40174785

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(2-fluorophenyl)butanamide (2R)-2-(3,4-dimethyl-6-oxo-1-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)	4.18	3.23	-18.66	1	6	0	69	418.472	5	↓ MOL2 SDF SMILES Flexibase

21538338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-methyl-phenyl)-2-[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]ac N-(3-chloro-2-methyl-phenyl)-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)	3.41	8.73	-16.32	1	6	0	69	412.799	4	↓ MOL2 SDF SMILES Flexibase

21538340

Analogs

6916551
6916552
8605141

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,3-dimethyl-6-oxo-4-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(2,4-dimethylphenyl)propanamide (2S)-2-(1,3-dimethyl-6-oxo-4-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)	4.46	13.18	-21.88	1	6	0	69	414.509	4	↓ MOL2 SDF SMILES Flexibase

21538342

Analogs

6916551
6916552
8605141

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3-dimethyl-6-oxo-4-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(2,4-dimethylphenyl)propanamide (2R)-2-(1,3-dimethyl-6-oxo-4-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)	4.46	12.88	-21.72	1	6	0	69	414.509	4	↓ MOL2 SDF SMILES Flexibase

21538344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1,3-dimethyl-6-oxo-4-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-phenethyl-propanamide (2S)-2-(1,3-dimethyl-6-oxo-4-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)	3.75	12.35	-22.02	1	6	0	69	414.509	6	↓ MOL2 SDF SMILES Flexibase

21538346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3-dimethyl-6-oxo-4-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-phenethyl-propanamide (2R)-2-(1,3-dimethyl-6-oxo-4-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)	3.75	12.34	-22.16	1	6	0	69	414.509	6	↓ MOL2 SDF SMILES Flexibase

21540942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-allyl-1-(3-fluorophenyl)-3,4-dimethyl-pyrazolo[4,5-e]pyridin-6-one 7-allyl-1-(3-fluorophenyl)-3,4-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)	3.40	9.53	-11.68	0	4	0	40	297.333	3	↓ MOL2 SDF SMILES Flexibase

21540943

Analogs

20996107
20996033

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethylphenyl)-3,4-dimethyl-7-[[5-methyl-2-(2-thienyl)oxazol-4-yl]methyl]pyrazolo[4,5-e]pyridin-6 1-(4-ethylphenyl)-3,4-dimethyl-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)	5.36	12.39	-12.55	0	6	0	66	444.56	5	↓ MOL2 SDF SMILES Flexibase

21540945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazolo[4,5-e]pyridin-6-one 7-[(3-methoxyphenyl)methyl]-1,3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	8.04	-10.9	0	5	0	49	351.328	4	↓ MOL2 SDF SMILES Flexibase

21540947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-7-[[5-methyl-2-(2-thienyl)oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[4,5-e]pyridin 1,3-dimethyl-7-[[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)	3.62	7.78	-9.04	0	6	0	66	408.405	4	↓ MOL2 SDF SMILES Flexibase

21540950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[2-(4-isopropoxyphenyl)-5-methyl-oxazol-4-yl]methyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazolo[4,5 7-[[2-(4-isopropoxyphenyl)-5-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)	4.63	9.69	-8.56	0	7	0	75	460.456	6	↓ MOL2 SDF SMILES Flexibase

21540952

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)	2.34	7.97	-11.76	0	8	0	92	384.314	6	↓ MOL2 SDF SMILES Flexibase

21540953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[2-(1,2-dimethylindol-3-yl)-2-oxo-ethyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazolo[4,5-e]pyridin-6- 7-[2-(1,2-dimethylindol-3-yl)-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)	3.16	11.17	-14.28	0	6	0	62	416.403	4	↓ MOL2 SDF SMILES Flexibase

12222942

Analogs

1238155

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-5-[[(3-methoxyphenyl)amino]methyl]-3-methyl-7H-pyrazolo[4,5-e]pyridin-6-one 1-(4-fluorophenyl)-5-[[(3-methox…

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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)	3.34	-0.15	-12.76	2	6	0	72	378.407	5	↓ MOL2 SDF SMILES Flexibase

12222943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-5-[[(2-methoxyphenyl)amino]methyl]-3-methyl-7H-pyrazolo[4,5-e]pyridin-6-one 1-(4-fluorophenyl)-5-[[(2-methox…

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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)	3.31	-0.02	-12.38	2	6	0	72	378.407	5	↓ MOL2 SDF SMILES Flexibase

12399042

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)	1.39	2.06	-13.9	1	6	0	77	285.25	5	↓ MOL2 SDF SMILES Flexibase

12399099

Analogs

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Popular Name: 2-[4-(difluoromethyl)-3-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid 2-[4-(difluoromethyl)-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)	0.40	0.58	-50.05	1	6	-1	91	256.188	3	↓ MOL2 SDF SMILES Flexibase

57740243

Analogs

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Popular Name: 5-[[(3R)-3-methyl-1-piperidyl]methyl]-1,3-diphenyl-7H-pyrazolo[3,4-b]pyridin-6-one 5-[[(3R)-3-methyl-1-piperidyl]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)	4.29	13.61	-40.15	2	5	1	55	399.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	11.39	-9.88	1	5	0	54	398.51	4	↓ MOL2 SDF SMILES Flexibase

57740248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(3S)-3-methyl-1-piperidyl]methyl]-1,3-diphenyl-7H-pyrazolo[3,4-b]pyridin-6-one 5-[[(3S)-3-methyl-1-piperidyl]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)	4.29	13.68	-40.34	2	5	1	55	399.518	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	11.45	-10.62	1	5	0	54	398.51	4	↓ MOL2 SDF SMILES Flexibase

58330148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-3-[(2R)-tetrahydrofuran-2-yl]propyl]-3-(1,3,4-trimethyl-6-oxo-7H-pyrazolo[3,4-b]pyr N-[(1S)-1-methyl-3-[(2R)-tetrahy…

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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)	2.04	6.72	-15.19	2	7	0	89	374.485	7	↓ MOL2 SDF SMILES Flexibase

58330150

Analogs

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Popular Name: N-[(1R)-1-methyl-3-[(2R)-tetrahydrofuran-2-yl]propyl]-3-(1,3,4-trimethyl-6-oxo-7H-pyrazolo[3,4-b]pyr N-[(1R)-1-methyl-3-[(2R)-tetrahy…

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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)	2.04	6.72	-16.87	2	7	0	89	374.485	7	↓ MOL2 SDF SMILES Flexibase

58330151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-3-[(2S)-tetrahydrofuran-2-yl]propyl]-3-(1,3,4-trimethyl-6-oxo-7H-pyrazolo[3,4-b]pyr N-[(1S)-1-methyl-3-[(2S)-tetrahy…

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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)	2.04	6.71	-16.58	2	7	0	89	374.485	7	↓ MOL2 SDF SMILES Flexibase

58330153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-3-[(2S)-tetrahydrofuran-2-yl]propyl]-3-(1,3,4-trimethyl-6-oxo-7H-pyrazolo[3,4-b]pyr N-[(1R)-1-methyl-3-[(2S)-tetrahy…

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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)	2.04	6.71	-15.77	2	7	0	89	374.485	7	↓ MOL2 SDF SMILES Flexibase

542519

Analogs

542520
17245824

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxy-4-methyl-1-[(1R)-1-methylbutyl]-7H-pyrazolo[3,4-b]pyridin-6-one 3-hydroxy-4-methyl-1-[(1R)-1-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)	2.54	-2.77	-9.93	2	5	0	70	235.287	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	3.64	-42.16	1	5	-1	74	234.279	3	↓ MOL2 SDF SMILES Flexibase

542520

Analogs

17245824
542519

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxy-4-methyl-1-[(1S)-1-methylbutyl]-7H-pyrazolo[3,4-b]pyridin-6-one 3-hydroxy-4-methyl-1-[(1S)-1-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)	2.54	-2.77	-10.01	2	5	0	70	235.287	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	3.64	-42.21	1	5	-1	74	234.279	3	↓ MOL2 SDF SMILES Flexibase

4344094

Analogs

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Popular Name: 5-butyl-6-hydroxy-1-phenyl-1,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-one 5-butyl-6-hydroxy-1-phenyl-1,7-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)	3.24	6.91	-42.49	1	5	-1	74	282.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	-1.74	-14.59	2	5	0	71	283.331	4	↓ MOL2 SDF SMILES Flexibase

15935211

Analogs

15935212
15936566
15936567

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-tetrahydrofuran-2-yl]methyl]-3-(3,4,7-trimethyl-6-oxo-1-phenyl-pyrazolo[4,5-e]pyridin-5-yl) N-[[(2S)-tetrahydrofuran-2-yl]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)	2.51	8.87	-17.67	1	7	0	78	408.502	6	↓ MOL2 SDF SMILES Flexibase

15935212

Analogs

15936566
15936567
15935211

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-tetrahydrofuran-2-yl]methyl]-3-(3,4,7-trimethyl-6-oxo-1-phenyl-pyrazolo[4,5-e]pyridin-5-yl) N-[[(2R)-tetrahydrofuran-2-yl]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)	2.51	8.91	-16.49	1	7	0	78	408.502	6	↓ MOL2 SDF SMILES Flexibase

15935529

Analogs

15935530
15936569
15936571

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Popular Name: 3-(7-ethyl-3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[4,5-e]pyridin-5-yl)-N-[[(2S)-tetrahydrofuran-2-yl]me 3-(7-ethyl-3,4-dimethyl-6-oxo-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)	2.88	9.68	-16.56	1	7	0	78	422.529	7	↓ MOL2 SDF SMILES Flexibase

15935530

Analogs

15936569
15936571
15935529

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(7-ethyl-3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[4,5-e]pyridin-5-yl)-N-[[(2R)-tetrahydrofuran-2-yl]me 3-(7-ethyl-3,4-dimethyl-6-oxo-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)	2.88	9.72	-17.52	1	7	0	78	422.529	7	↓ MOL2 SDF SMILES Flexibase

15936566

Analogs

15936567
15935211
15935212

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-tetrahydrofuran-2-yl]methyl]-3-[3,4,7-trimethyl-6-oxo-1-(p-tolyl)pyrazolo[4,5-e]pyridin-5-y N-[[(2S)-tetrahydrofuran-2-yl]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)	2.95	9.53	-16.05	1	7	0	78	422.529	6	↓ MOL2 SDF SMILES Flexibase

15936567

Analogs

15935211
15935212

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-tetrahydrofuran-2-yl]methyl]-3-[3,4,7-trimethyl-6-oxo-1-(p-tolyl)pyrazolo[4,5-e]pyridin-5-y N-[[(2R)-tetrahydrofuran-2-yl]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)	2.95	9.57	-17	1	7	0	78	422.529	6	↓ MOL2 SDF SMILES Flexibase

15936569

Analogs

15936571
15935529
15935530

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-ethyl-3,4-dimethyl-6-oxo-1-(p-tolyl)pyrazolo[4,5-e]pyridin-5-yl]-N-[[(2S)-tetrahydrofuran-2-yl] 3-[7-ethyl-3,4-dimethyl-6-oxo-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)	3.33	10.37	-16.12	1	7	0	78	436.556	7	↓ MOL2 SDF SMILES Flexibase

15936571

Analogs

15935529
15935530

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[7-ethyl-3,4-dimethyl-6-oxo-1-(p-tolyl)pyrazolo[4,5-e]pyridin-5-yl]-N-[[(2R)-tetrahydrofuran-2-yl] 3-[7-ethyl-3,4-dimethyl-6-oxo-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)	3.33	10.41	-17.14	1	7	0	78	436.556	7	↓ MOL2 SDF SMILES Flexibase

66322973

Analogs

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Popular Name: (E)-N-isopropyl-3-(1-isopropyl-6-oxo-7H-pyrazolo[3,4-b]pyridin-5-yl)-N-[(5-methyl-2-thienyl)methyl]p (E)-N-isopropyl-3-(1-isopropyl-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)	3.22	10.59	-13.87	1	6	0	71	398.532	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

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