ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

58314713

Analogs

6669234
6669235

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]acetonitrile 2-[(2S)-2-(3-phenyl-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)	2.73	4.79	-10.75	0	5	0	66	268.32	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.98	-45.97	1	5	1	67	269.328	3	↓ MOL2 SDF SMILES Flexibase

58314715

Analogs

4425460
4425462

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]acetonitrile 2-[(2R)-2-(3-phenyl-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)	2.73	4.79	-10.76	0	5	0	66	268.32	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.98	-45.95	1	5	1	67	269.328	3	↓ MOL2 SDF SMILES Flexibase

4890944

Analogs

324445

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2-methyl-propan-1-one 1-[2-[3-(4-bromophenyl)-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)	4.19	-0.96	-12.92	0	5	0	59	378.27	3	↓ MOL2 SDF SMILES Flexibase

4890947

Analogs

324445

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2-methyl-propan-1-one 1-[2-[3-(4-bromophenyl)-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)	4.19	-1.04	-12.93	0	5	0	59	378.27	3	↓ MOL2 SDF SMILES Flexibase

62790710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-chloro-4-fluoro-phenyl)-5-[(2S)-2-piperidyl]-1,2,4-oxadiazole 3-(3-chloro-4-fluoro-phenyl)-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)	3.47	5.17	-42.53	2	4	1	56	282.726	2	↓ MOL2 SDF SMILES Flexibase

62790711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-chloro-4-fluoro-phenyl)-5-[(2R)-2-piperidyl]-1,2,4-oxadiazole 3-(3-chloro-4-fluoro-phenyl)-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)	3.47	5.17	-42.53	2	4	1	56	282.726	2	↓ MOL2 SDF SMILES Flexibase

66737965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethoxy)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]ethanone 2-(2-methoxyethoxy)-1-[(2R)-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)	2.04	6.65	-23.41	0	7	0	78	345.399	7	↓ MOL2 SDF SMILES Flexibase

66737967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethoxy)-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]ethanone 2-(2-methoxyethoxy)-1-[(2S)-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)	2.04	6.65	-23.58	0	7	0	78	345.399	7	↓ MOL2 SDF SMILES Flexibase

66741355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-pentyl-2-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]acetamide N-pentyl-2-[(2R)-2-(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)	4.49	8.13	-37.66	2	6	1	72	357.478	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	6.03	-11.38	1	6	0	71	356.47	8	↓ MOL2 SDF SMILES Flexibase

66741357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-pentyl-2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]acetamide N-pentyl-2-[(2S)-2-(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)	4.49	8.14	-37.72	2	6	1	72	357.478	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	6.03	-11.34	1	6	0	71	356.47	8	↓ MOL2 SDF SMILES Flexibase

69658656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R)-1-(2-methylsulfonylethyl)-2-piperidyl]-3-phenyl-1,2,4-oxadiazole 5-[(2R)-1-(2-methylsulfonylethyl…

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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	4.8	-53.17	1	6	1	78	336.437	5	↓ MOL2 SDF SMILES Flexibase

69658660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-1-(2-methylsulfonylethyl)-2-piperidyl]-3-phenyl-1,2,4-oxadiazole 5-[(2S)-1-(2-methylsulfonylethyl…

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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	4.8	-53.17	1	6	1	78	336.437	5	↓ MOL2 SDF SMILES Flexibase

69706398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-methoxypropyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (2R)-N-(3-methoxypropyl)-2-(3-ph…

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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	6.27	-17.48	1	7	0	80	344.415	6	↓ MOL2 SDF SMILES Flexibase

69706401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-methoxypropyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (2S)-N-(3-methoxypropyl)-2-(3-ph…

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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	6.28	-17.56	1	7	0	80	344.415	6	↓ MOL2 SDF SMILES Flexibase

65522764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-N-propyl-acetamide 2-[(2R)-2-(3-phenyl-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)	3.43	6.58	-37.46	2	6	1	72	329.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	4.47	-11.43	1	6	0	71	328.416	6	↓ MOL2 SDF SMILES Flexibase

65522767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-N-propyl-acetamide 2-[(2S)-2-(3-phenyl-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)	3.43	6.58	-37.51	2	6	1	72	329.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	4.48	-11.42	1	6	0	71	328.416	6	↓ MOL2 SDF SMILES Flexibase

65554147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]pentan-1-one 4-methyl-1-[(2R)-2-(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)	4.19	9.55	-17	0	5	0	59	327.428	5	↓ MOL2 SDF SMILES Flexibase

65554149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]pentan-1-one 4-methyl-1-[(2S)-2-(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)	4.19	9.52	-16.91	0	5	0	59	327.428	5	↓ MOL2 SDF SMILES Flexibase

65562401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isopropyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (2R)-N-isopropyl-2-(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)	3.82	7.25	-17.45	1	6	0	71	314.389	3	↓ MOL2 SDF SMILES Flexibase

65562402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isopropyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide (2S)-N-isopropyl-2-(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)	3.82	7.24	-17.51	1	6	0	71	314.389	3	↓ MOL2 SDF SMILES Flexibase

69737995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-allyloxy-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]propan-1-one (2S)-2-allyloxy-1-[(2R)-2-(3-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)	3.25	8.42	-21.37	0	6	0	68	341.411	6	↓ MOL2 SDF SMILES Flexibase

69737996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-allyloxy-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]propan-1-one (2R)-2-allyloxy-1-[(2R)-2-(3-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)	3.25	8.42	-20.93	0	6	0	68	341.411	6	↓ MOL2 SDF SMILES Flexibase

69737997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-allyloxy-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]propan-1-one (2S)-2-allyloxy-1-[(2S)-2-(3-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)	3.25	8.43	-21.26	0	6	0	68	341.411	6	↓ MOL2 SDF SMILES Flexibase

69737998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-allyloxy-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]propan-1-one (2R)-2-allyloxy-1-[(2S)-2-(3-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)	3.25	8.4	-20.92	0	6	0	68	341.411	6	↓ MOL2 SDF SMILES Flexibase

65605272

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-prop-2-ynyl-piperidine-1-carboxamide (2R)-2-(3-phenyl-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)	3.30	6.94	-16.86	1	6	0	71	310.357	3	↓ MOL2 SDF SMILES Flexibase

65605276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-prop-2-ynyl-piperidine-1-carboxamide (2S)-2-(3-phenyl-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)	3.30	6.94	-16.89	1	6	0	71	310.357	3	↓ MOL2 SDF SMILES Flexibase

69948123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3,3-trifluoro-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]propan-1-one 3,3,3-trifluoro-1-[(2S)-2-(3-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)	3.46	7.84	-20.79	0	5	0	59	339.317	4	↓ MOL2 SDF SMILES Flexibase

69948126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3,3-trifluoro-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]propan-1-one 3,3,3-trifluoro-1-[(2R)-2-(3-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)	3.46	7.83	-20.61	0	5	0	59	339.317	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 181537
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 = 181537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=181537&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": "181537"        

    });
</script>

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