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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36868080

Analogs

43402425
43402427

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(3-methyl-1,2,4-…

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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)	0.22	2.42	-14.96	0	6	0	74	220.232	3	↓ MOL2 SDF SMILES Flexibase

36868089

Analogs

43402425
43402427

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazole-4-carbaldehyde 1-[(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)	0.80	3.03	-15.11	0	6	0	74	234.259	4	↓ MOL2 SDF SMILES Flexibase

36868233

Analogs

43402425

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[(3-methyl-1,2,4…

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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)	-0.23	-0.14	-13.43	1	6	0	77	222.248	3	↓ MOL2 SDF SMILES Flexibase

36868242

Analogs

43402425
43402427

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanol [1-[(3-ethyl-1,2,4-oxadiazol-5-y…

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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)	0.34	0.48	-13.4	1	6	0	77	236.275	4	↓ MOL2 SDF SMILES Flexibase

36868369

Analogs

43402425
43402427

Draw Identity 99% 90% 80% 70%

Popular Name: [3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[(3-methyl-1,2,4…

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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)	-0.38	0.58	-50.68	3	6	1	84	222.272	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.38	0.18	-10.75	2	6	0	83	221.264	3	↓ MOL2 SDF SMILES Flexibase

36868378

Analogs

43402425
43402427

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanamine [1-[(3-ethyl-1,2,4-oxadiazol-5-y…

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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)	0.19	1.2	-51.59	3	6	1	84	236.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.19	0.8	-10.71	2	6	0	83	235.291	4	↓ MOL2 SDF SMILES Flexibase

36868498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-[(3-methyl-1,2…

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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)	-0.01	2.45	-45.46	2	6	1	73	236.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	1	-10.28	1	6	0	69	235.291	4	↓ MOL2 SDF SMILES Flexibase

36868507

Analogs

43402425
43402427

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-[(3-ethyl-1,2,4-oxadiazol-5…

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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	3.07	-46.21	2	6	1	73	250.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	1.62	-10.57	1	6	0	69	249.318	5	↓ MOL2 SDF SMILES Flexibase

36868607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-[(3-methyl-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)	0.37	3.37	-45.96	2	6	1	73	250.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2	-10.14	1	6	0	69	249.318	5	↓ MOL2 SDF SMILES Flexibase

36868616

Analogs

43402425
43402427

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-[(3-ethyl-1,2,4-oxadiazol-…

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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)	0.94	3.93	-45.51	2	6	1	73	264.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	2.55	-10.35	1	6	0	69	263.345	6	↓ MOL2 SDF SMILES Flexibase

36868700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-[(3-methyl-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)	0.87	4.12	-46.77	2	6	1	73	264.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	2.77	-10.03	1	6	0	69	263.345	6	↓ MOL2 SDF SMILES Flexibase

36868709

Analogs

43402427

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-[(3-ethyl-1,2,4-oxadiazol-…

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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)	1.44	4.74	-46.43	2	6	1	73	278.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	3.38	-9.59	1	6	0	69	277.372	7	↓ MOL2 SDF SMILES Flexibase

36868791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-[(3-methyl-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	3.84	-43.15	2	6	1	73	264.353	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	2.64	-9.89	1	6	0	69	263.345	5	↓ MOL2 SDF SMILES Flexibase

36868800

Analogs

43402425
43402427

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-[(3-ethyl-1,2,4-oxadiazol-…

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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	4.45	-43.84	2	6	1	73	278.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.24	-10.25	1	6	0	69	277.372	6	↓ MOL2 SDF SMILES Flexibase

22757202

Analogs

43403889

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-1,2,4-oxadiazole 3-butyl-5-[(3,5-dimethyl-4-nitro…

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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)	2.03	5.8	-10.95	0	8	0	103	279.3	6	↓ MOL2 SDF SMILES Flexibase

23905265

Analogs

43403889

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]-1,2,4-oxadiazole 3-tert-butyl-5-[(3,5-dimethyl-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)	2.12	5.18	-10.91	0	8	0	103	279.3	4	↓ MOL2 SDF SMILES Flexibase

69760084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]-3-methyl-1,2,4-oxadiazole 5-[(4-chloro-3-nitro-pyrazol-1-y…

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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	3.77	-18.41	0	8	0	103	243.61	3	↓ MOL2 SDF SMILES Flexibase

40445587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]-3-ethyl-1,2,4-oxadiazole 5-[(4-bromo-3-nitro-pyrazol-1-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)	1.46	4.46	-17.98	0	8	0	103	302.088	4	↓ MOL2 SDF SMILES Flexibase

40445589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]-3-methyl-1,2,4-oxadiazole 5-[(4-bromo-3-nitro-pyrazol-1-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)	0.88	3.85	-18.14	0	8	0	103	288.061	3	↓ MOL2 SDF SMILES Flexibase

49338493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxylic 1-[(3-isopropyl-1,2,4-oxadiazol-…

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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)	0.62	3.29	-51.86	0	7	-1	97	235.223	4	↓ MOL2 SDF SMILES Flexibase

49338496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazole-4-carboxylic 1-[(3-isopropyl-1,2,4-oxadiazol-…

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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	4.2	-51.75	0	7	-1	97	263.277	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	4.33	-42.95	1	7	0	98	264.285	4	↓ MOL2 SDF SMILES Flexibase

49338501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]acetic 2-[1-[(3-isopropyl-1,2,4-oxadiaz…

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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	4.95	-54.56	0	7	-1	97	277.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	5.08	-49.05	1	7	0	98	278.312	5	↓ MOL2 SDF SMILES Flexibase

49338535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazole-4-carbaldehyde 1-[(3-isopropyl-1,2,4-oxadiazol-…

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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)	1.28	3.48	-14.55	0	6	0	74	248.286	4	↓ MOL2 SDF SMILES Flexibase

49338537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanol [1-[(3-isopropyl-1,2,4-oxadiazol…

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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)	0.83	0.93	-13.07	1	6	0	77	250.302	4	↓ MOL2 SDF SMILES Flexibase

49338540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanamine [1-[(3-isopropyl-1,2,4-oxadiazol…

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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)	0.68	1.65	-50.18	3	6	1	84	250.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	1.25	-10.39	2	6	0	83	249.318	4	↓ MOL2 SDF SMILES Flexibase

49338545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-[(3-isopropyl-1,2,4-oxadiaz…

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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)	1.05	3.52	-44.95	2	6	1	73	264.353	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	2.07	-9.96	1	6	0	69	263.345	5	↓ MOL2 SDF SMILES Flexibase

49338548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-[(3-isopropyl-1,2,4-oxadia…

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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)	1.43	4.44	-45.51	2	6	1	73	278.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.07	-9.67	1	6	0	69	277.372	6	↓ MOL2 SDF SMILES Flexibase

49338551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-[(3-isopropyl-1,2,4-oxadia…

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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)	1.93	5.19	-46.29	2	6	1	73	292.407	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.83	-9.56	1	6	0	69	291.399	7	↓ MOL2 SDF SMILES Flexibase

49338554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-[(3-isopropyl-1,2,4-oxadia…

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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)	1.72	4.9	-42.58	2	6	1	73	292.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	3.68	-9.57	1	6	0	69	291.399	6	↓ MOL2 SDF SMILES Flexibase

49338655

Analogs

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Popular Name: 5-[(4-bromopyrazol-1-yl)methyl]-3-isopropyl-1,2,4-oxadiazole 5-[(4-bromopyrazol-1-yl)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)	1.86	3.28	-10.91	0	5	0	57	271.118	3	↓ MOL2 SDF SMILES Flexibase

49339068

Analogs

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Popular Name: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxylic 1-[(3-propyl-1,2,4-oxadiazol-5-y…

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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)	0.64	3.61	-51.8	0	7	-1	97	235.223	5	↓ MOL2 SDF SMILES Flexibase

49339071

Analogs

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Popular Name: 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carboxylic 3,5-dimethyl-1-[(3-propyl-1,2,4-…

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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)	1.08	4.52	-51.22	0	7	-1	97	263.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	4.65	-42.52	1	7	0	98	264.285	5	↓ MOL2 SDF SMILES Flexibase

49339076

Analogs

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Popular Name: 2-[3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]acetic 2-[3,5-dimethyl-1-[(3-propyl-1,2…

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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)	0.93	5.27	-53.9	0	7	-1	97	277.304	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	5.41	-43.25	1	7	0	98	278.312	6	↓ MOL2 SDF SMILES Flexibase

49339116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(3-propyl-1,2,4-…

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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)	1.30	3.8	-14.79	0	6	0	74	248.286	5	↓ MOL2 SDF SMILES Flexibase

49339119

Analogs

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Popular Name: [3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[(3-propyl-1,2,4…

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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)	0.85	1.25	-13.13	1	6	0	77	250.302	5	↓ MOL2 SDF SMILES Flexibase

49339122

Analogs

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Popular Name: [3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[(3-propyl-1,2,4…

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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)	0.69	1.97	-51.25	3	6	1	84	250.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	1.57	-10.72	2	6	0	83	249.318	5	↓ MOL2 SDF SMILES Flexibase

49339126

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-[(3-propyl-1,2…

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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)	1.07	3.84	-45.96	2	6	1	73	264.353	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.39	-10.22	1	6	0	69	263.345	6	↓ MOL2 SDF SMILES Flexibase

49339129

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-[(3-propyl-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)	1.44	4.7	-45.2	2	6	1	73	278.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	3.32	-10.09	1	6	0	69	277.372	7	↓ MOL2 SDF SMILES Flexibase

49339132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-[(3-propyl-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)	1.95	5.45	-46.08	2	6	1	73	292.407	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.09	-9.94	1	6	0	69	291.399	8	↓ MOL2 SDF SMILES Flexibase

49339135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-[(3-propyl-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)	1.74	5.22	-43.55	2	6	1	73	292.407	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	4.03	-9.89	1	6	0	69	291.399	7	↓ MOL2 SDF SMILES Flexibase

49339233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromopyrazol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole 5-[(4-bromopyrazol-1-yl)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)	1.87	3.6	-10.8	0	5	0	57	271.118	4	↓ MOL2 SDF SMILES Flexibase

42436308

Analogs

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Popular Name: 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine 1-[[3-(2-methoxyethyl)-1,2,4-oxa…

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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)	-0.35	-0.84	-11.1	2	7	0	92	223.236	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116661
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 = 116661 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116661&filter.purchasability=annotated

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<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": "116661"        

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