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ZINC Item

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33817748

Analogs

33817749
45288828
19690801
5794715

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[5-(4-pyridyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone 1-[4-[[5-(4-pyridyl)-2-thioxo-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)	-0.35	1.87	-16.77	0	7	0	67	319.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.35	4.22	-53.92	1	7	1	69	320.398	3	↓ MOL2 SDF SMILES Flexibase

33817749

Analogs

33817748

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-methylpiperazin-1-yl)methyl]-5-(4-pyridyl)-1,3,4-oxadiazole-2-thione 3-[(4-methylpiperazin-1-yl)methy…

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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)	0.28	2.69	-40.61	1	6	1	52	292.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	2.64	-40.41	1	6	1	52	292.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	0.22	-8.7	0	6	0	50	291.38	3	↓ MOL2 SDF SMILES Flexibase

33817750

Analogs

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Popular Name: 3-[[(2R)-2-methyl-1-piperidyl]methyl]-5-(4-pyridyl)-1,3,4-oxadiazole-2-thione 3-[[(2R)-2-methyl-1-piperidyl]me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	6.22	-37.02	1	5	1	48	291.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	3.84	-7.96	0	5	0	47	290.392	3	↓ MOL2 SDF SMILES Flexibase

33817751

Analogs

1659123

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Popular Name: 3-[[(2S)-2-methyl-1-piperidyl]methyl]-5-(4-pyridyl)-1,3,4-oxadiazole-2-thione 3-[[(2S)-2-methyl-1-piperidyl]me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	5.88	-35.88	1	5	1	48	291.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	3.58	-7.8	0	5	0	47	290.392	3	↓ MOL2 SDF SMILES Flexibase

33817752

Analogs

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Popular Name: LS-99278 LS-99278

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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)	1.81	6.46	-39.85	1	5	1	48	291.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.24	-8.08	0	5	0	47	290.392	3	↓ MOL2 SDF SMILES Flexibase

33817753

Analogs

5794715

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Popular Name: 5-(4-pyridyl)-3-(thiomorpholinomethyl)-1,3,4-oxadiazole-2-thione 5-(4-pyridyl)-3-(thiomorpholinom…

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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)	0.78	3.21	-9.39	0	5	0	47	294.405	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	5.6	-43.8	1	5	1	48	295.413	3	↓ MOL2 SDF SMILES Flexibase

20123628

Analogs

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Popular Name: 3-(morpholinomethyl)-5-(p-tolyl)-1,3,4-oxadiazole-2-thione 3-(morpholinomethyl)-5-(p-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)	1.98	3.4	-8.72	0	5	0	43	291.376	3	↓ MOL2 SDF SMILES Flexibase

20123781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,4-dichlorophenyl)-3-(morpholinomethyl)-1,3,4-oxadiazole-2-thione 5-(2,4-dichlorophenyl)-3-(morpho…

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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)	2.81	3.79	-8.11	0	5	0	43	346.239	3	↓ MOL2 SDF SMILES Flexibase

19990991

Analogs

32222509

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

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Popular Name:

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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)	1.31	1.32	-9.63	0	5	0	43	283.378	3	↓ MOL2 SDF SMILES Flexibase

19994760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-bromophenyl)-3-(morpholinomethyl)-1,3,4-oxadiazole-2-thione 5-(3-bromophenyl)-3-(morpholinom…

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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	3.35	-8.56	0	5	0	43	356.245	3	↓ MOL2 SDF SMILES Flexibase

22363855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[5-(2-chlorophenyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-propyl-acetamide 2-[4-[[5-(2-chlorophenyl)-2-thio…

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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)	2.69	5.81	-39.28	2	7	1	68	410.951	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	2.69	-16.43	1	7	0	67	409.943	7	↓ MOL2 SDF SMILES Flexibase

22364081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[5-(3-bromophenyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-propyl-acetamide 2-[4-[[5-(3-bromophenyl)-2-thiox…

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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)	2.85	5.48	-43.56	2	7	1	68	455.402	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	2.78	-14.03	1	7	0	67	454.394	7	↓ MOL2 SDF SMILES Flexibase

22364104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[5-(4-bromophenyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-propyl-acetamide 2-[4-[[5-(4-bromophenyl)-2-thiox…

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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)	2.87	5.48	-42.68	2	7	1	68	455.402	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	2.79	-13.48	1	7	0	67	454.394	7	↓ MOL2 SDF SMILES Flexibase

22364397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[5-[(4-methoxyphenyl)methyl]-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-propyl-ace 2-[4-[[5-[(4-methoxyphenyl)methy…

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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)	2.40	5.04	-43.44	2	8	1	77	420.559	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	2.19	-17.78	1	8	0	76	419.551	9	↓ MOL2 SDF SMILES Flexibase

12401131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-tert-butylphenyl)-3-[[(4-iodophenyl)amino]methyl]-1,3,4-oxadiazole-2-thione 5-(4-tert-butylphenyl)-3-[[(4-io…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.92	-3.29	-6.91	1	4	0	43	465.36	5	↓ MOL2 SDF SMILES Flexibase

22757888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzodioxol-5-yl)-3-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-1,3,4-oxadiazole-2-thione 5-(1,3-benzodioxol-5-yl)-3-[[[(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)	3.42	8.25	-42.46	1	6	1	54	382.465	4	↓ MOL2 SDF SMILES Flexibase

22757893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzodioxol-5-yl)-3-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-1,3,4-oxadiazole-2-thione 5-(1,3-benzodioxol-5-yl)-3-[[[(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)	3.42	8.22	-44.14	1	6	1	54	382.465	4	↓ MOL2 SDF SMILES Flexibase

22757906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-5-phenyl-1,3,4-oxadiazole-2-thione 3-[[[(1R)-indan-1-yl]-methyl-ami…

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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)	3.53	9.59	-37.28	1	4	1	35	338.456	4	↓ MOL2 SDF SMILES Flexibase

22757911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-5-phenyl-1,3,4-oxadiazole-2-thione 3-[[[(1S)-indan-1-yl]-methyl-ami…

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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)	3.53	10.03	-36.67	1	4	1	35	338.456	4	↓ MOL2 SDF SMILES Flexibase

22758065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione 3-[[[(1R)-indan-1-yl]-methyl-ami…

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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)	3.58	8.91	-39	1	5	1	45	368.482	5	↓ MOL2 SDF SMILES Flexibase

22758070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione 3-[[[(1S)-indan-1-yl]-methyl-ami…

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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)	3.58	9.36	-38.45	1	5	1	45	368.482	5	↓ MOL2 SDF SMILES Flexibase

54422594

Analogs

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Popular Name: 3-[(5-tert-butyl-2-thioxo-1,3,4-oxadiazol-3-yl)methyl-(3-pyridylmethyl)amino]propanenitrile 3-[(5-tert-butyl-2-thioxo-1,3,4-…

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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)	1.33	5.19	-16.58	0	6	0	71	331.445	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	5.66	-41.8	1	6	1	72	332.453	7	↓ MOL2 SDF SMILES Flexibase

22758311

Analogs

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Popular Name: 3-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-5-(2-thienyl)-1,3,4-oxadiazole-2-thione 3-[[[(1R)-indan-1-yl]-methyl-ami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	9.11	-38.16	1	4	1	35	344.485	4	↓ MOL2 SDF SMILES Flexibase

22758317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-5-(2-thienyl)-1,3,4-oxadiazole-2-thione 3-[[[(1S)-indan-1-yl]-methyl-ami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	9.15	-37.51	1	4	1	35	344.485	4	↓ MOL2 SDF SMILES Flexibase

22758425

Analogs

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Popular Name: 3-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione 3-[[[(1R)-indan-1-yl]-methyl-ami…

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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	10.12	-42.24	1	5	1	45	382.509	6	↓ MOL2 SDF SMILES Flexibase

22758430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione 3-[[[(1S)-indan-1-yl]-methyl-ami…

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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	10.06	-41.27	1	5	1	45	382.509	6	↓ MOL2 SDF SMILES Flexibase

22758649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-5-isopropyl-1,3,4-oxadiazole-2-thione 3-[[[(1R)-indan-1-yl]-methyl-ami…

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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)	2.89	8.39	-36.8	1	4	1	35	304.439	4	↓ MOL2 SDF SMILES Flexibase

22758653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-5-isopropyl-1,3,4-oxadiazole-2-thione 3-[[[(1S)-indan-1-yl]-methyl-ami…

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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)	2.89	8.42	-37.68	1	4	1	35	304.439	4	↓ MOL2 SDF SMILES Flexibase

54424988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-tert-butyl-3-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]-1,3,4-oxadiazole-2-thione 5-tert-butyl-3-[[(4-methoxypheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	7.54	-43.5	1	5	1	45	322.454	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.9	-10.21	0	5	0	43	321.446	6	↓ MOL2 SDF SMILES Flexibase

54435013

Analogs

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Popular Name: 5-(2-propoxyethyl)-1,3,4-oxadiazole-2-thiol 5-(2-propoxyethyl)-1,3,4-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)	0.27	0.21	-7.95	1	4	0	51	188.252	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	-0.52	-37.57	0	4	-1	48	187.244	5	↓ MOL2 SDF SMILES Flexibase

54454024

Analogs

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Popular Name: 2-[4-[(5-tert-butyl-2-thioxo-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-N-[(1R)-1-methylpropyl]acet 2-[4-[(5-tert-butyl-2-thioxo-1,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	5.18	-39.67	2	7	1	68	370.543	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	2.62	-13.06	1	7	0	67	369.535	7	↓ MOL2 SDF SMILES Flexibase

54454025

Analogs

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Popular Name: 2-[4-[(5-tert-butyl-2-thioxo-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-N-[(1S)-1-methylpropyl]acet 2-[4-[(5-tert-butyl-2-thioxo-1,3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	5.18	-39.69	2	7	1	68	370.543	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	2.61	-13.05	1	7	0	67	369.535	7	↓ MOL2 SDF SMILES Flexibase

54668085

Analogs

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Popular Name: 5-(4-tert-butylcyclohexyl)-1,3,4-oxadiazole-2-thiol 5-(4-tert-butylcyclohexyl)-1,3,4…

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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)	2.22	3.81	-6.8	1	3	0	42	240.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	3.13	-39.42	0	3	-1	39	239.364	2	↓ MOL2 SDF SMILES Flexibase

62581174

Analogs

8062229

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Popular Name: 5-(3,4-dimethoxyphenyl)-3-[[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]methyl]-1,3,4-oxadiazo 5-(3,4-dimethoxyphenyl)-3-[[(2-n…

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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)	3.56	7.27	-13.5	0	9	0	98	484.456	10	↓ MOL2 SDF SMILES Flexibase

13425032

Analogs

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Popular Name: 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(p-tolyl)-1,3,4-oxadiazole-2 3-[(2R,3S,4S,5R)-3,4-dihydroxy-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)	0.96	-4.78	-15.28	3	7	0	101	324.358	3	↓ MOL2 SDF SMILES Flexibase

13425033

Analogs

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Popular Name: 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(p-tolyl)-1,3,4-oxadiazole-2 3-[(2S,3S,4S,5R)-3,4-dihydroxy-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)	0.96	-5.18	-14.63	3	7	0	101	324.358	3	↓ MOL2 SDF SMILES Flexibase

24991001

Analogs

24373270

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Popular Name: 3-[[(4-bromophenyl)methyl-methyl-amino]methyl]-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione 3-[[(4-bromophenyl)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)	2.42	8.74	-111.69	2	5	2	40	399.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	6.2	-44.84	1	5	1	39	398.35	6	↓ MOL2 SDF SMILES Flexibase

24991004

Analogs

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Popular Name: 3-[[(3,4-dichlorophenyl)methyl-methyl-amino]methyl]-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole-2-thi 3-[[(3,4-dichlorophenyl)methyl-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)	2.89	9.63	-114.98	2	5	2	40	389.352	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	4.62	-11.45	0	5	0	37	387.336	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.09	-47.75	1	5	1	39	388.344	6	↓ MOL2 SDF SMILES Flexibase

24992209

Analogs

24375164

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Popular Name: 3-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazole- 3-[[methyl-[(4-methylsulfanylphe…

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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	9.14	-109.84	2	5	2	40	366.556	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	6.6	-43.61	1	5	1	39	365.548	7	↓ MOL2 SDF SMILES Flexibase

56696151

Analogs

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Popular Name: 1-[[4-[[(2,3-dichlorophenyl)methyl-methyl-amino]methyl]-5-thioxo-1,3,4-oxadiazol-2-yl]methyl]pyrroli 1-[[4-[[(2,3-dichlorophenyl)meth…

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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)	2.19	5.83	-14.92	0	6	0	55	401.319	6	↓ MOL2 SDF SMILES Flexibase

56696158

Analogs

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Popular Name: 1-[[4-[[(2-chloro-6-fluoro-phenyl)methyl-methyl-amino]methyl]-5-thioxo-1,3,4-oxadiazol-2-yl]methyl]p 1-[[4-[[(2-chloro-6-fluoro-pheny…

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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)	1.67	5.02	-15.28	0	6	0	55	384.864	6	↓ MOL2 SDF SMILES Flexibase

56696161

Analogs

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Popular Name: 1-[[4-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thioxo-1,3,4-oxadiazol-2-yl]methyl 1-[[4-[[methyl-[[4-(trifluoromet…

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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)	1.82	6.01	-16.11	0	6	0	55	400.426	7	↓ MOL2 SDF SMILES Flexibase

57270836

Analogs

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Popular Name: 3-[[(2-chloro-6-fluoro-phenyl)methyl-methyl-amino]methyl]-5-(3-pyridyl)-1,3,4-oxadiazole-2-thione 3-[[(2-chloro-6-fluoro-phenyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.75	5.26	-10.13	0	5	0	47	364.833	5	↓ MOL2 SDF SMILES Flexibase

57733749

Analogs

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Popular Name: 5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadia 5-[(3S)-2,3-dihydro-1,4-benzodio…

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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)	2.71	6.09	-10.68	0	8	0	65	440.525	5	↓ MOL2 SDF SMILES Flexibase

57733756

Analogs

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Popular Name: 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadia 5-[(3R)-2,3-dihydro-1,4-benzodio…

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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)	2.71	6.1	-11.07	0	8	0	65	440.525	5	↓ MOL2 SDF SMILES Flexibase

57995729

Analogs

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Popular Name: 3-[isobutyl-[[5-(p-tolyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile 3-[isobutyl-[[5-(p-tolyl)-2-thio…

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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)	2.71	9.26	-50.51	1	5	1	59	331.465	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	7.6	-10.53	0	5	0	58	330.457	7	↓ MOL2 SDF SMILES Flexibase

57995742

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	6.31	-17.17	0	9	0	92	458.54	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	8.71	-53.87	1	9	1	93	459.548	12	↓ MOL2 SDF SMILES Flexibase

58003835

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	7.34	-16.66	0	8	0	83	442.541	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	9.66	-52.31	1	8	1	84	443.549	12	↓ MOL2 SDF SMILES Flexibase

58003837

Analogs

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Popular Name: 3-[[[3,5-dimethyl-1-(o-tolyl)pyrazol-4-yl]methyl-methyl-amino]methyl]-5-(2-methoxyphenyl)-1,3,4-oxad 3-[[[3,5-dimethyl-1-(o-tolyl)pyr…

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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)	3.80	11.83	-44.89	1	7	1	62	450.588	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	9.24	-15.02	0	7	0	61	449.58	7	↓ MOL2 SDF SMILES Flexibase

58004755

Analogs

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Popular Name: 2-[(5-tert-butyl-2-thioxo-1,3,4-oxadiazol-3-yl)methyl-propyl-amino]-N,N-dimethyl-acetamide 2-[(5-tert-butyl-2-thioxo-1,3,4-…

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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)	1.50	6	-34.44	1	6	1	56	315.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	3.7	-10.83	0	6	0	55	314.455	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

SQL Query Was

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