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ZINC Item

Suppliers, Protomers, & Similar Substances

19990207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-(2-amino-5-fluoro-phenyl)-1,2,4-oxadiazol-3-yl]methyl]phenol 4-[[5-(2-amino-5-fluoro-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)	2.77	2.64	-11.78	3	5	0	85	285.278	3	↓ MOL2 SDF SMILES Flexibase

19991392

Analogs

44265604
53129478

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-aniline 2-(3-benzyl-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)	3.49	6.42	-6.65	1	4	0	51	265.316	4	↓ MOL2 SDF SMILES Flexibase

20003849

Analogs

44265415
53129525
53129867
53133186
53133444

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-benzyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine [4-(3-benzyl-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)	2.86	5.46	-55.66	3	4	1	67	266.324	4	↓ MOL2 SDF SMILES Flexibase

62606661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(2-chloro-4-fluoro-phenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 3-[3-[(2-chloro-4-fluoro-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)	3.50	5.7	-8.47	2	4	0	65	303.724	3	↓ MOL2 SDF SMILES Flexibase

62606701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(2-chloro-4-fluoro-phenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-[3-[(2-chloro-4-fluoro-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)	3.88	5.66	-7.82	2	4	0	65	303.724	3	↓ MOL2 SDF SMILES Flexibase

62606730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[(2-chloro-4-fluoro-phenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 4-[3-[(2-chloro-4-fluoro-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)	3.52	5.68	-9	2	4	0	65	303.724	3	↓ MOL2 SDF SMILES Flexibase

4550521

Analogs

4589119
6646871
13942747
443109
331227

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-methoxyphenyl)methyl]-5-(m-tolyl)-1,2,4-oxadiazole 3-[(4-methoxyphenyl)methyl]-5-(m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	0.62	-7.48	0	4	0	48	280.327	4	↓ MOL2 SDF SMILES Flexibase

4551686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1,2,4-oxadiazole 3-[(2-chlorophenyl)methyl]-5-(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)	4.74	0.41	-6.62	0	4	0	48	314.772	5	↓ MOL2 SDF SMILES Flexibase

62772668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(1-methyl-1-phenyl-ethyl)-1,2,4-oxadiazol-5-yl]aniline 3-[3-(1-methyl-1-phenyl-ethyl)-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)	3.15	5.91	-8.33	2	4	0	65	279.343	3	↓ MOL2 SDF SMILES Flexibase

62772681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(1-methyl-1-phenyl-ethyl)-1,2,4-oxadiazol-5-yl]aniline 2-[3-(1-methyl-1-phenyl-ethyl)-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)	3.54	5.86	-7.63	2	4	0	65	279.343	3	↓ MOL2 SDF SMILES Flexibase

62772691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(1-methyl-1-phenyl-ethyl)-1,2,4-oxadiazol-5-yl]aniline 4-[3-(1-methyl-1-phenyl-ethyl)-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)	3.18	5.91	-9.05	2	4	0	65	279.343	3	↓ MOL2 SDF SMILES Flexibase

62824290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-iodo-aniline 2-(3-benzyl-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)	4.17	6.24	-6.83	2	4	0	65	377.185	3	↓ MOL2 SDF SMILES Flexibase

62824294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-iodo-aniline 2-[3-[(4-chlorophenyl)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)	4.85	6.76	-6.7	2	4	0	65	411.63	3	↓ MOL2 SDF SMILES Flexibase

62824295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-(2-amino-5-iodo-phenyl)-1,2,4-oxadiazol-3-yl]methyl]phenol 4-[[5-(2-amino-5-iodo-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)	3.69	3.38	-8.66	3	5	0	85	393.184	3	↓ MOL2 SDF SMILES Flexibase

62824314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-iodo-aniline 2-[3-[(4-bromophenyl)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)	4.98	6.86	-6.72	2	4	0	65	456.081	3	↓ MOL2 SDF SMILES Flexibase

62824315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-iodo-aniline 2-[3-[(3-chlorophenyl)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)	4.83	6.75	-7.07	2	4	0	65	411.63	3	↓ MOL2 SDF SMILES Flexibase

62824316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-iodo-aniline 2-[3-[(4-fluorophenyl)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)	4.33	6.3	-7.29	2	4	0	65	395.175	3	↓ MOL2 SDF SMILES Flexibase

62824323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-iodo-aniline 2-[3-[(3-bromophenyl)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)	4.96	6.85	-7.06	2	4	0	65	456.081	3	↓ MOL2 SDF SMILES Flexibase

62824333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-iodo-aniline 2-[3-[(3-fluorophenyl)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)	4.31	6.3	-7.8	2	4	0	65	395.175	3	↓ MOL2 SDF SMILES Flexibase

62824337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-iodo-aniline 2-[3-[(2-fluorophenyl)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)	4.29	6.28	-8.29	2	4	0	65	395.175	3	↓ MOL2 SDF SMILES Flexibase

62824341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-2-[3-(o-tolylmethyl)-1,2,4-oxadiazol-5-yl]aniline 4-iodo-2-[3-(o-tolylmethyl)-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)	4.57	7.21	-6.31	2	4	0	65	391.212	3	↓ MOL2 SDF SMILES Flexibase

62824343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-2-[3-(m-tolylmethyl)-1,2,4-oxadiazol-5-yl]aniline 4-iodo-2-[3-(m-tolylmethyl)-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)	4.59	6.9	-6.94	2	4	0	65	391.212	3	↓ MOL2 SDF SMILES Flexibase

62824345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-iodo-aniline 2-[3-[(2-chlorophenyl)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)	4.80	6.72	-7.07	2	4	0	65	411.63	3	↓ MOL2 SDF SMILES Flexibase

62824353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-2-[3-(p-tolylmethyl)-1,2,4-oxadiazol-5-yl]aniline 4-iodo-2-[3-(p-tolylmethyl)-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)	4.62	6.91	-6.87	2	4	0	65	391.212	3	↓ MOL2 SDF SMILES Flexibase

62824365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-iodo-aniline 2-[3-[(2-bromophenyl)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)	4.93	6.94	-6.97	2	4	0	65	456.081	3	↓ MOL2 SDF SMILES Flexibase

62825221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4,6-dibromo-aniline 2-(3-benzyl-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)	4.63	6.46	-4.82	2	4	0	65	409.081	3	↓ MOL2 SDF SMILES Flexibase

62825871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4,6-dimethyl-aniline 2-(3-benzyl-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)	3.91	6.58	-7.04	2	4	0	65	279.343	3	↓ MOL2 SDF SMILES Flexibase

62826686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-6-bromo-aniline 2-(3-benzyl-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)	3.87	5.86	-6.42	2	4	0	65	330.185	3	↓ MOL2 SDF SMILES Flexibase

62826693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-[(4-chlorophenyl)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)	4.55	6.37	-6.33	2	4	0	65	364.63	3	↓ MOL2 SDF SMILES Flexibase

62826695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[5-(2-amino-3-bromo-phenyl)-1,2,4-oxadiazol-3-yl]methyl]phenol 4-[[5-(2-amino-3-bromo-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)	3.39	2.99	-7.85	3	5	0	85	346.184	3	↓ MOL2 SDF SMILES Flexibase

62826729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-[(4-bromophenyl)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)	4.68	6.47	-6.28	2	4	0	65	409.081	3	↓ MOL2 SDF SMILES Flexibase

62826730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-[(3-chlorophenyl)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)	4.53	6.37	-6.97	2	4	0	65	364.63	3	↓ MOL2 SDF SMILES Flexibase

62826731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-[(4-fluorophenyl)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)	4.04	5.92	-6.83	2	4	0	65	348.175	3	↓ MOL2 SDF SMILES Flexibase

62826738

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-[(3-bromophenyl)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)	4.66	6.47	-6.98	2	4	0	65	409.081	3	↓ MOL2 SDF SMILES Flexibase

62826748

Analogs

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Popular Name: 2-bromo-6-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-[(3-fluorophenyl)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)	4.01	5.93	-7.7	2	4	0	65	348.175	3	↓ MOL2 SDF SMILES Flexibase

62826752

Analogs

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Popular Name: 2-bromo-6-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-[(2-fluorophenyl)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)	3.99	5.9	-7.33	2	4	0	65	348.175	3	↓ MOL2 SDF SMILES Flexibase

62826762

Analogs

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Popular Name: 2-bromo-6-[3-(o-tolylmethyl)-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-(o-tolylmethyl)-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)	4.27	6.83	-6.22	2	4	0	65	344.212	3	↓ MOL2 SDF SMILES Flexibase

62826765

Analogs

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Popular Name: 2-bromo-6-[3-(m-tolylmethyl)-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-(m-tolylmethyl)-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)	4.30	6.53	-6.48	2	4	0	65	344.212	3	↓ MOL2 SDF SMILES Flexibase

62826769

Analogs

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Popular Name: 2-bromo-6-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-[(2-chlorophenyl)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)	4.50	6.34	-6.33	2	4	0	65	364.63	3	↓ MOL2 SDF SMILES Flexibase

62826785

Analogs

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Popular Name: 2-bromo-6-[3-(p-tolylmethyl)-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-(p-tolylmethyl)-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)	4.32	6.53	-6.45	2	4	0	65	344.212	3	↓ MOL2 SDF SMILES Flexibase

62826798

Analogs

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Popular Name: 2-bromo-6-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-bromo-6-[3-[(2-bromophenyl)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	6.56	-6.16	2	4	0	65	409.081	3	↓ MOL2 SDF SMILES Flexibase

63009979

Analogs

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Popular Name: 4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoro-aniline 4-(3-benzyl-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)	3.25	5.28	-8.46	2	4	0	65	269.279	3	↓ MOL2 SDF SMILES Flexibase

63009983

Analogs

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Popular Name: 4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoro-aniline 4-[3-[(4-chlorophenyl)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)	3.93	5.8	-8.45	2	4	0	65	303.724	3	↓ MOL2 SDF SMILES Flexibase

63009984

Analogs

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Popular Name: 4-[[5-(4-amino-3-fluoro-phenyl)-1,2,4-oxadiazol-3-yl]methyl]phenol 4-[[5-(4-amino-3-fluoro-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)	2.77	2.43	-10.26	3	5	0	85	285.278	3	↓ MOL2 SDF SMILES Flexibase

63010003

Analogs

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Popular Name: 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoro-aniline 4-[3-[(4-bromophenyl)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)	4.06	5.9	-8.36	2	4	0	65	348.175	3	↓ MOL2 SDF SMILES Flexibase

63010004

Analogs

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Popular Name: 4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoro-aniline 4-[3-[(3-chlorophenyl)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)	3.90	5.79	-9.13	2	4	0	65	303.724	3	↓ MOL2 SDF SMILES Flexibase

63010005

Analogs

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Popular Name: 2-fluoro-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-fluoro-4-[3-[(4-fluorophenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	5.35	-8.94	2	4	0	65	287.269	3	↓ MOL2 SDF SMILES Flexibase

63010012

Analogs

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Popular Name: 4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoro-aniline 4-[3-[(3-bromophenyl)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)	4.04	5.89	-9.15	2	4	0	65	348.175	3	↓ MOL2 SDF SMILES Flexibase

63010022

Analogs

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Popular Name: 2-fluoro-4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-fluoro-4-[3-[(3-fluorophenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	5.35	-9.93	2	4	0	65	287.269	3	↓ MOL2 SDF SMILES Flexibase

63010026

Analogs

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Popular Name: 2-fluoro-4-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 2-fluoro-4-[3-[(2-fluorophenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	5.32	-9.03	2	4	0	65	287.269	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 54897
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 = 54897 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=54897&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "54897"        

    });
</script>

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