ZINC 12

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)	3.23	2.39	-14.52	0	5	0	55	341.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	2.5	-52.78	1	5	1	57	342.354	3	↓ MOL2 SDF SMILES Flexibase

9422060

Analogs

8993220

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Popular Name: 9-[2-(6-tert-butyl-2-thia-4,5,7,8-tetrazabicyclo[3.3.0]octa-3,6,8-trien-3-yl)ethyl]carbazole 9-[2-(6-tert-butyl-2-thia-4,5,7,…

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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)	5.11	1.96	-13.04	0	5	0	48	375.501	4	↓ MOL2 SDF SMILES Flexibase

32070672

Analogs

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Popular Name: 6-(4,5-dimethyl-2-thienyl)-3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-(4,5-dimethyl-2-thienyl)-3-iso…

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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	8.57	-9.61	0	4	0	43	278.406	2	↓ MOL2 SDF SMILES Flexibase

32070728

Analogs

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Popular Name: 6-(2,3-dichlorophenyl)-3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-(2,3-dichlorophenyl)-3-isoprop…

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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	8.72	-11.32	0	4	0	43	313.213	2	↓ MOL2 SDF SMILES Flexibase

32070773

Analogs

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Popular Name: 6-(3,4-difluorophenyl)-3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-(3,4-difluorophenyl)-3-isoprop…

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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)	3.48	8.1	-10.62	0	4	0	43	280.303	2	↓ MOL2 SDF SMILES Flexibase

32071041

Analogs

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Popular Name: 6-(5-methyl-1-propyl-pyrazol-3-yl)-3-(2-thienyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-(5-methyl-1-propyl-pyrazol-3-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)	3.41	8.84	-14.77	0	6	0	61	330.442	4	↓ MOL2 SDF SMILES Flexibase

32071161

Analogs

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Popular Name: 3-isopropyl-6-[4-methyl-2-(4-pyridyl)thiazol-5-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-isopropyl-6-[4-methyl-2-(4-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)	3.13	7.55	-11.15	0	6	0	69	342.453	3	↓ MOL2 SDF SMILES Flexibase

32071290

Analogs

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Popular Name: 6-(1,5-dimethylpyrazol-4-yl)-3-(4-pyridyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-(1,5-dimethylpyrazol-4-yl)-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)	1.51	6.18	-14.68	0	7	0	74	297.347	2	↓ MOL2 SDF SMILES Flexibase

71498383

Analogs

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Popular Name: 3-isobutyl-6-[(3R)-tetrahydrofuran-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-isobutyl-6-[(3R)-tetrahydrofur…

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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)	1.39	5.91	-11.67	0	5	0	52	252.343	3	↓ MOL2 SDF SMILES Flexibase

71498386

Analogs

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Popular Name: 3-isobutyl-6-[(3S)-tetrahydrofuran-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-isobutyl-6-[(3S)-tetrahydrofur…

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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)	1.39	5.96	-10.89	0	5	0	52	252.343	3	↓ MOL2 SDF SMILES Flexibase

71523662

Analogs

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Popular Name: 3-cyclopentyl-6-[(1S)-1-pyrazol-1-ylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-cyclopentyl-6-[(1S)-1-pyrazol-…

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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)	2.29	8.49	-9.86	0	6	0	61	302.407	4	↓ MOL2 SDF SMILES Flexibase

71523666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclopentyl-6-[(1R)-1-pyrazol-1-ylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-cyclopentyl-6-[(1R)-1-pyrazol-…

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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)	2.29	8.83	-9.85	0	6	0	61	302.407	4	↓ MOL2 SDF SMILES Flexibase

71523941

Analogs

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Popular Name: 6-[1-(1-methyl-4-piperidyl)-4-piperidyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-[1-(1-methyl-4-piperidyl)-4-pi…

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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)	1.88	8.95	-53.78	1	6	1	51	349.528	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	11.35	-122.81	2	6	2	52	350.536	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	9.14	-44.93	1	6	1	51	349.528	4	↓ MOL2 SDF SMILES Flexibase

71524761

Analogs

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Popular Name: 6-[(4-chloropyrazol-1-yl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-[(4-chloropyrazol-1-yl)methyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	6.97	-16.58	0	6	0	61	282.76	4	↓ MOL2 SDF SMILES Flexibase

71551726

Analogs

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Popular Name: 3-cyclopropyl-6-(4-phenylbutyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-cyclopropyl-6-(4-phenylbutyl)-…

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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)	3.12	11.62	-12.46	0	4	0	43	298.415	6	↓ MOL2 SDF SMILES Flexibase

71552262

Analogs

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Popular Name: 3-cyclopropyl-6-(4-methoxy-3,5-dimethyl-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-cyclopropyl-6-(4-methoxy-3,5-d…

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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)	3.35	9.15	-9.59	0	5	0	52	300.387	3	↓ MOL2 SDF SMILES Flexibase

71575357

Analogs

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Popular Name: 4-[2-(3-isobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-3,5-dimethyl-isoxazole 4-[2-(3-isobutyl-[1,2,4]triazolo…

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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)	2.14	8.71	-15.7	0	6	0	69	305.407	5	↓ MOL2 SDF SMILES Flexibase

71575570

Analogs

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Popular Name: 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-cyclopropyl-6-[(1S)-1-(1,2,4-t…

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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)	-0.17	8.24	-13.95	0	7	0	74	261.314	3	↓ MOL2 SDF SMILES Flexibase

71575571

Analogs

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Popular Name: 3-cyclopropyl-6-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-cyclopropyl-6-[(1R)-1-(1,2,4-t…

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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)	-0.17	8.25	-13.91	0	7	0	74	261.314	3	↓ MOL2 SDF SMILES Flexibase

71575854

Analogs

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Popular Name: 3-isobutyl-6-quinoxalin-5-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-isobutyl-6-quinoxalin-5-yl-[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)	3.24	7.64	-15.06	0	6	0	69	310.386	3	↓ MOL2 SDF SMILES Flexibase

71589554

Analogs

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Popular Name: 6-[2-(1H-benzimidazol-2-yl)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-[2-(1H-benzimidazol-2-yl)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)	2.64	8.63	-14.59	1	6	0	72	312.402	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.09	-47.35	2	6	1	73	313.41	5	↓ MOL2 SDF SMILES Flexibase

36138836

Analogs

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Popular Name: 3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thiol 3-phenyl[1,2,4]triazolo[3,4-b][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)	2.80	6.78	-33.24	0	4	-1	43	233.301	1	↓ MOL2 SDF SMILES Flexibase

36153700

Analogs

15423925
524025

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Popular Name: 2-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline 2-(3-cyclohexyl-[1,2,4]triazolo[…

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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)	3.51	8.26	-9.37	2	5	0	69	299.403	2	↓ MOL2 SDF SMILES Flexibase

36153710

Analogs

384946

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Popular Name: 2-[3-(Trifluoromethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenylamine 2-[3-(Trifluoromethyl)[1,2,4]tri…

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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)	2.52	5.54	-7.79	2	5	0	69	285.254	2	↓ MOL2 SDF SMILES Flexibase

36153755

Analogs

13727881
5934306

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-benzyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline 3-(3-benzyl[1,2,4]triazolo[3,4-b…

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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	8.41	-10.38	2	5	0	69	307.382	3	↓ MOL2 SDF SMILES Flexibase

36153768

Analogs

12843566
384946

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Popular Name: 3-[3-(trifluoromethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline 3-[3-(trifluoromethyl)[1,2,4]tri…

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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)	2.13	5.04	-7.98	2	5	0	69	285.254	2	↓ MOL2 SDF SMILES Flexibase

36153801

Analogs

1087401
384946

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(Trifluoromethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenylamine 4-[3-(Trifluoromethyl)[1,2,4]tri…

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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)	2.16	5.04	-9.04	2	5	0	69	285.254	2	↓ MOL2 SDF SMILES Flexibase

36636026

Analogs

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Popular Name: (3S)-6-[3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-phenyl-isochroman-1-one (3S)-6-[3-(2-bromophenyl)-[1,2,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.34	15.47	-16.89	0	6	0	69	503.381	3	↓ MOL2 SDF SMILES Flexibase

36636027

Analogs

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Popular Name: (3R)-6-[3-(2-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-3-phenyl-isochroman-1-one (3R)-6-[3-(2-bromophenyl)-[1,2,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.34	15.46	-16.87	0	6	0	69	503.381	3	↓ MOL2 SDF SMILES Flexibase

36636031

Analogs

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Popular Name: 3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 3-methyl-6-(3-nitrophenyl)-[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)	2.11	7.61	-13.72	0	7	0	89	261.266	2	↓ MOL2 SDF SMILES Flexibase

12854439

Analogs

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Popular Name: 2-(3,5-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]a 2-(3,5-dimethylphenoxy)-N-[[4-(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)	3.56	10.95	-19.56	1	7	0	81	407.499	6	↓ MOL2 SDF SMILES Flexibase

12854444

Analogs

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Popular Name: 4-bromo-N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide 4-bromo-N-[[4-(3-methyl-[1,2,4]t…

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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)	3.57	9.67	-15.36	1	6	0	72	428.315	4	↓ MOL2 SDF SMILES Flexibase

12854449

Analogs

12854461

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide 4-methyl-N-[[4-(3-methyl-[1,2,4]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	9.72	-15.78	1	6	0	72	363.446	4	↓ MOL2 SDF SMILES Flexibase

12854452

Analogs

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Popular Name: 4-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide 4-methoxy-N-[[4-(3-methyl-[1,2,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	8.36	-16.96	1	7	0	81	379.445	5	↓ MOL2 SDF SMILES Flexibase

12854457

Analogs

32579637

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Popular Name: 4-tert-butyl-N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide 4-tert-butyl-N-[[4-(3-methyl-[1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	11.37	-15.26	1	6	0	72	405.527	5	↓ MOL2 SDF SMILES Flexibase

12854461

Analogs

12854449

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Popular Name: N-[4-(3-Methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-benzyl]-benzamide N-[4-(3-Methyl-[1,2,4]triazolo[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)	2.76	9.05	-15.94	1	6	0	72	349.419	4	↓ MOL2 SDF SMILES Flexibase

12854464

Analogs

32642754
12345867

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Popular Name: N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-phenoxy-acetamide N-[[4-(3-methyl-[1,2,4]triazolo[…

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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	9.61	-19.52	1	7	0	81	379.445	6	↓ MOL2 SDF SMILES Flexibase

12854468

Analogs

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Popular Name: 2-(4-chlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]aceta 2-(4-chlorophenoxy)-N-[[4-(3-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)	3.41	10.13	-19.44	1	7	0	81	413.89	6	↓ MOL2 SDF SMILES Flexibase

12854473

Analogs

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Popular Name: 2-methoxy-3-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzam 2-methoxy-3-methyl-N-[[4-(3-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)	3.72	10.27	-17.58	1	7	0	81	393.472	5	↓ MOL2 SDF SMILES Flexibase

12854478

Analogs

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Popular Name: 2-(2,4-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]a 2-(2,4-dimethylphenoxy)-N-[[4-(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)	3.56	11	-19.28	1	7	0	81	407.499	6	↓ MOL2 SDF SMILES Flexibase

12854483

Analogs

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Popular Name: 3-ethoxy-N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide 3-ethoxy-N-[[4-(3-methyl-[1,2,4]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	9.27	-18.29	1	7	0	81	393.472	6	↓ MOL2 SDF SMILES Flexibase

12854487

Analogs

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Popular Name: N-[[4-(3-methyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-propoxy-benzamide N-[[4-(3-methyl-[1,2,4]triazolo[…

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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)	3.67	10.07	-18.03	1	7	0	81	407.499	7	↓ MOL2 SDF SMILES Flexibase

12855072

Analogs

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Popular Name: N-[2-methyl-4-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-thiophenecarboxamide N-[2-methyl-4-(3-methyl[1,2,4]tr…

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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)	3.34	8.78	-14.48	1	6	0	72	355.448	3	↓ MOL2 SDF SMILES Flexibase

12855166

Analogs

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Popular Name: 3-bromo-4-ethoxy-N-[5-(3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]benzamide 3-bromo-4-ethoxy-N-[5-(3-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)	5.18	11.29	-19.45	1	7	0	81	486.395	6	↓ MOL2 SDF SMILES Flexibase

12855473

Analogs

20609597
6450747

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isopropylphenoxy)-N-[3-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide 2-(4-isopropylphenoxy)-N-[3-(3-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)	4.52	11.34	-20.99	1	7	0	81	407.499	6	↓ MOL2 SDF SMILES Flexibase

12855481

Analogs

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Popular Name: 2-(4-chlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)-2-methyl-phenyl]acet 2-(4-chlorophenoxy)-N-[5-(3-ethy…

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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	11.38	-20.34	1	7	0	81	427.917	6	↓ MOL2 SDF SMILES Flexibase

12855488

Analogs

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Popular Name: (E)-N-[5-(3-ethyl-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl)-2-methyl-phenyl]-3-(4-isopropylpheny (E)-N-[5-(3-ethyl-[1,2,4]triazol…

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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)	6.16	13.48	-15.96	1	6	0	72	431.565	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1918
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 = 1918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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