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ZINC Item

Suppliers, Protomers, & Similar Substances

5561677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-(4-(tert-butyl)phenyl)-1,2,4-oxadiazol-5-yl)-N-isobutylpropanamide 3-(3-(4-(tert-butyl)phenyl)-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)	4.43	-0.21	-9.08	1	5	0	68	329.444	7	↓ MOL2 SDF SMILES Flexibase

5561724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-propanamide N-ethyl-3-[3-(3-methoxyphenyl)-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)	2.01	-1.92	-11.82	1	6	0	77	275.308	6	↓ MOL2 SDF SMILES Flexibase

5562522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)-N-isobutylpropanamide 3-(3-(4-chlorophenyl)-1,2,4-oxad…

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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	-1.51	-8.45	1	5	0	68	307.781	6	↓ MOL2 SDF SMILES Flexibase

5562875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-propanamide 3-[3-(2-chlorophenyl)-1,2,4-oxad…

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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)	2.23	-1.45	-11.21	1	5	0	68	265.7	4	↓ MOL2 SDF SMILES Flexibase

5563207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethyl-propanamide 3-[3-(3-methoxyphenyl)-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)	1.44	-0.15	-12.08	0	6	0	68	275.308	5	↓ MOL2 SDF SMILES Flexibase

6728765

Analogs

25391868
4933142

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-propanamide N-(2-dimethylaminoethyl)-3-[3-(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)	1.69	-1.39	-45.96	2	7	1	81	319.385	8	↓ MOL2 SDF SMILES Flexibase

44018355

Analogs

36175950

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(2S)-2,3-diheptoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one 3-[4-[(2S)-2,3-diheptoxypropoxy]…

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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)	7.63	10.53	-45.12	0	7	-1	90	447.596	19	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.17	13.07	-11.48	1	7	0	87	448.604	19	↓ MOL2 SDF SMILES Flexibase

44018357

Analogs

36175950

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(2R)-2,3-diheptoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one 3-[4-[(2R)-2,3-diheptoxypropoxy]…

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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)	7.63	10.61	-45.11	0	7	-1	90	447.596	19	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.17	13.15	-10.93	1	7	0	87	448.604	19	↓ MOL2 SDF SMILES Flexibase

6728945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine N-[[3-(4-methoxyphenyl)-1,2,4-ox…

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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	-0.94	-47.39	2	5	1	64	246.29	6	↓ MOL2 SDF SMILES Flexibase

6729076

Analogs

7781613
6697113

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea 1-ethyl-3-[(3-phenyl-1,2,4-oxadi…

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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)	1.63	1.64	-9.59	2	6	0	80	246.27	4	↓ MOL2 SDF SMILES Flexibase

6729741

Analogs

7759659

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3,3-trimethyl-butanamide N-[[3-(4-methoxyphenyl)-1,2,4-ox…

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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	0.96	-11.8	0	6	0	68	317.389	6	↓ MOL2 SDF SMILES Flexibase

6729757

Analogs

7781665

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-1-[[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]methyl]-3-tert-butyl-urea 1-ethyl-1-[[3-(m-tolyl)-1,2,4-ox…

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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)	4.04	-0.48	-12.85	1	6	0	71	316.405	5	↓ MOL2 SDF SMILES Flexibase

6729888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide N-allyl-N-[[3-(3,4-dimethoxyphen…

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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)	1.50	1.03	-14.45	0	7	0	77	317.345	7	↓ MOL2 SDF SMILES Flexibase

6730074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethyl-butanamide N-[[3-(3,4-dimethoxyphenyl)-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)	2.55	-0.85	-10.23	1	7	0	86	333.388	7	↓ MOL2 SDF SMILES Flexibase

6730154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]methyl]urea 1-ethyl-3-[[3-(m-tolyl)-1,2,4-ox…

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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)	2.06	-4.07	-9.63	2	6	0	80	260.297	4	↓ MOL2 SDF SMILES Flexibase

6730184

Analogs

34680337
40174743

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole-d_3_ 3-(4-methoxyphenyl)-5-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)	2.09	3.13	-7.99	0	4	0	48	190.202	2	↓ MOL2 SDF SMILES Flexibase

6730260

Analogs

34581252

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-methoxyphenyl)-5-methyl-1,2,4-oxadiazole 3-(3-methoxyphenyl)-5-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)	2.06	3.12	-9.53	0	4	0	48	190.202	2	↓ MOL2 SDF SMILES Flexibase

50065363

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.94	7.48	-51.12	1	6	1	70	290.343	8	↓ MOL2 SDF SMILES Flexibase

33221450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(tert-butylamino)-2-oxo-ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-butanamide N-[2-(tert-butylamino)-2-oxo-eth…

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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)	3.07	6.72	-20.5	1	7	0	88	376.432	8	↓ MOL2 SDF SMILES Flexibase

46671664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1,2-dimethylpropyl]butanamide 4-[3-(4-chlorophenyl)-1,2,4-oxad…

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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)	4.00	6.9	-14.32	1	5	0	68	335.835	7	↓ MOL2 SDF SMILES Flexibase

46671666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1,2-dimethylpropyl]butanamide 4-[3-(4-chlorophenyl)-1,2,4-oxad…

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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)	4.00	7.2	-14.49	1	5	0	68	335.835	7	↓ MOL2 SDF SMILES Flexibase

46672103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(diisopropylamino)ethyl]butanamide 4-[3-(4-chlorophenyl)-1,2,4-oxad…

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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)	3.93	8.15	-45.53	2	6	1	72	393.939	10	↓ MOL2 SDF SMILES Flexibase

48631393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]aniline 4-[5-(methoxymethyl)-1,2,4-oxadi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.08	0.61	-9.89	2	5	0	74	205.217	3	↓ MOL2 SDF SMILES Flexibase

48631394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]aniline 3-[5-(methoxymethyl)-1,2,4-oxadi…

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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	0.6	-9.6	2	5	0	74	205.217	3	↓ MOL2 SDF SMILES Flexibase

52868440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine N-allyl-N-[[3-(3,4-dimethoxyphen…

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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	6.82	-43.76	1	6	1	62	316.381	9	↓ MOL2 SDF SMILES Flexibase

52869586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-butan-1-amine N-[[3-(3-bromophenyl)-1,2,4-oxad…

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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)	4.07	8.06	-44.52	1	4	1	43	325.23	6	↓ MOL2 SDF SMILES Flexibase

52919513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-propoxyphenyl)-4H-1,2,4-oxadiazol-5-one 3-(4-propoxyphenyl)-4H-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)	2.65	2.08	-42.98	0	5	-1	71	219.22	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	4.62	-8.88	1	5	0	68	220.228	4	↓ MOL2 SDF SMILES Flexibase

52919515

Analogs

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Popular Name: 5-chloro-3-(4-propoxyphenyl)-1,2,4-oxadiazole 5-chloro-3-(4-propoxyphenyl)-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)	3.54	4.47	-4.28	0	4	0	48	238.674	4	↓ MOL2 SDF SMILES Flexibase

52921072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-propoxyphenyl)-4H-1,2,4-oxadiazol-5-one 3-(3-propoxyphenyl)-4H-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)	2.62	2.07	-45.15	0	5	-1	71	219.22	4	↓ MOL2 SDF SMILES Flexibase

52921074

Analogs

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Popular Name: 5-chloro-3-(3-propoxyphenyl)-1,2,4-oxadiazole 5-chloro-3-(3-propoxyphenyl)-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)	3.52	4.47	-5.81	0	4	0	48	238.674	4	↓ MOL2 SDF SMILES Flexibase

11815312

Analogs

37995142

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-methyl-ethanamine N-[[3-(4-chlorophenyl)-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)	2.51	0.28	-41.88	1	5	1	53	282.751	6	↓ MOL2 SDF SMILES Flexibase

19988577

Analogs

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Popular Name: (1R,2R)-2-methyl-1-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1R,2R)-2-methyl-1-[3-(m-tolyl)-…

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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)	1.59	4.42	-52.68	3	4	1	67	246.334	4	↓ MOL2 SDF SMILES Flexibase

19988581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-1-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1R,2S)-2-methyl-1-[3-(m-tolyl)-…

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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)	1.59	4.48	-51.91	3	4	1	67	246.334	4	↓ MOL2 SDF SMILES Flexibase

19988585

Analogs

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Popular Name: (1S,2R)-2-methyl-1-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1S,2R)-2-methyl-1-[3-(m-tolyl)-…

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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)	1.59	4.46	-51.99	3	4	1	67	246.334	4	↓ MOL2 SDF SMILES Flexibase

19988589

Analogs

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Popular Name: (1S,2S)-2-methyl-1-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1S,2S)-2-methyl-1-[3-(m-tolyl)-…

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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)	1.59	4.42	-52.69	3	4	1	67	246.334	4	↓ MOL2 SDF SMILES Flexibase

19988722

Analogs

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Popular Name: (2S)-2-amino-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol (2S)-2-amino-2-[3-(4-chloropheny…

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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	-0.98	-48.68	4	5	1	87	240.67	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	-1.3	-7	3	5	0	85	239.662	3	↓ MOL2 SDF SMILES Flexibase

19988726

Analogs

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Popular Name: (2R)-2-amino-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol (2R)-2-amino-2-[3-(4-chloropheny…

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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	-0.98	-48.71	4	5	1	87	240.67	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	-1.31	-7.31	3	5	0	85	239.662	3	↓ MOL2 SDF SMILES Flexibase

19990671

Analogs

43387515
43391725

Draw Identity 99% 90% 80% 70%

Popular Name: C-[3-(3-Fluoro-4-methyl-phenyl)-[1,2,4]oxadiazol-5-yl]-methylamine C-[3-(3-Fluoro-4-methyl-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)	1.77	1.88	-55.66	3	4	1	67	208.216	2	↓ MOL2 SDF SMILES Flexibase

19998017

Analogs

43413810

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine 5-[3-(4-chlorophenyl)-1,2,4-oxad…

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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)	2.75	4.74	-48.11	3	4	1	67	266.752	6	↓ MOL2 SDF SMILES Flexibase

20004177

Analogs

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Popular Name: 3-(methylsulfonyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine 3-(methylsulfonyl)-1-(3-phenyl-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)	-0.79	0.16	-73.48	3	6	1	101	282.345	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.79	-0.17	-21.56	2	6	0	99	281.337	5	↓ MOL2 SDF SMILES Flexibase

20004179

Analogs

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Popular Name: 3-(methylsulfonyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine 3-(methylsulfonyl)-1-(3-phenyl-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)	-0.79	0.17	-73.47	3	6	1	101	282.345	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.79	-0.14	-17.92	2	6	0	99	281.337	5	↓ MOL2 SDF SMILES Flexibase

20005716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-amino-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-ol (1R,2R)-1-amino-1-(3-phenyl-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)	-0.73	-0.73	-52.91	4	5	1	87	220.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	-1.06	-7.72	3	5	0	85	219.244	3	↓ MOL2 SDF SMILES Flexibase

20005719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-amino-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-ol (1R,2S)-1-amino-1-(3-phenyl-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)	-0.73	-0.48	-49.17	4	5	1	87	220.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	-0.89	-7.94	3	5	0	85	219.244	3	↓ MOL2 SDF SMILES Flexibase

20005721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-amino-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-ol (1S,2R)-1-amino-1-(3-phenyl-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)	-0.73	-0.43	-49.18	4	5	1	87	220.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	-0.71	-6.18	3	5	0	85	219.244	3	↓ MOL2 SDF SMILES Flexibase

20005724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-amino-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-ol (1S,2S)-1-amino-1-(3-phenyl-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)	-0.73	-0.73	-52.87	4	5	1	87	220.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	-1.04	-6.52	3	5	0	85	219.244	3	↓ MOL2 SDF SMILES Flexibase

36133793

Analogs

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Popular Name: N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide N-[[3-(3-chlorophenyl)-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)	1.62	2.53	-9.85	1	5	0	68	251.673	3	↓ MOL2 SDF SMILES Flexibase

36133796

Analogs

41685546

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide N-[[3-(3-chlorophenyl)-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)	2.46	3.35	-9.56	1	5	0	68	265.7	4	↓ MOL2 SDF SMILES Flexibase

36133799

Analogs

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Popular Name: N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide N-[[3-(3-chlorophenyl)-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)	3.02	4.1	-9.3	1	5	0	68	279.727	5	↓ MOL2 SDF SMILES Flexibase

36133801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-propanamide N-[[3-(3-chlorophenyl)-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)	2.70	4.01	-8.94	1	5	0	68	279.727	4	↓ MOL2 SDF SMILES Flexibase

36133815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethyl-propanamide N-[[3-(3-chlorophenyl)-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)	3.61	4.57	-8.68	1	5	0	68	293.754	4	↓ MOL2 SDF SMILES Flexibase

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