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ZINC Item

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19440878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamidine 2-(2-methylthieno[2,3-e][1,3]ben…

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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)	2.08	3.59	-45.26	4	4	1	74	278.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	3.48	-16.9	4	4	0	74	277.374	2	↓ MOL2 SDF SMILES Flexibase

19997085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutanamidine 4-(2-methylthieno[2,3-e][1,3]ben…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	5.12	-45.37	4	4	1	74	306.436	5	↓ MOL2 SDF SMILES Flexibase

53564362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethyl]butan-2-amine (2R)-N-[2-(2-methylthieno[2,3-e]…

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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)	3.98	7.9	-46.58	2	3	1	39	321.491	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	6.81	-8.99	1	3	0	34	320.483	6	↓ MOL2 SDF SMILES Flexibase

53564364

Analogs

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Popular Name: (2S)-N-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethyl]butan-2-amine (2S)-N-[2-(2-methylthieno[2,3-e]…

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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)	3.98	7.91	-46.8	2	3	1	39	321.491	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	6.65	-9.16	1	3	0	34	320.483	6	↓ MOL2 SDF SMILES Flexibase

53564366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropyl]prop-2-en-1-amine N-[(2S)-2-(2-methylthieno[2,3-e]…

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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	7.71	-47.82	2	3	1	39	319.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	6.34	-8.73	1	3	0	34	318.467	6	↓ MOL2 SDF SMILES Flexibase

53564368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropyl]prop-2-en-1-amine N-[(2R)-2-(2-methylthieno[2,3-e]…

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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	7.73	-47.85	2	3	1	39	319.475	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	6.33	-9.39	1	3	0	34	318.467	6	↓ MOL2 SDF SMILES Flexibase

53564370

Analogs

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Popular Name: N-[(2S)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropyl]prop-2-yn-1-amine N-[(2S)-2-(2-methylthieno[2,3-e]…

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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)	2.95	6.27	-10.36	1	3	0	34	316.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	7.65	-50.26	2	3	1	39	317.459	5	↓ MOL2 SDF SMILES Flexibase

53564372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropyl]prop-2-yn-1-amine N-[(2R)-2-(2-methylthieno[2,3-e]…

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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)	2.95	6.26	-11.01	1	3	0	34	316.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	7.67	-50.19	2	3	1	39	317.459	5	↓ MOL2 SDF SMILES Flexibase

53564374

Analogs

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Popular Name: N-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethyl]prop-2-en-1-amine N-[2-(2-methylthieno[2,3-e][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)	3.07	7.13	-49.11	2	3	1	39	305.448	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	5.76	-8.91	1	3	0	34	304.44	6	↓ MOL2 SDF SMILES Flexibase

53564376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethyl]prop-2-yn-1-amine N-[2-(2-methylthieno[2,3-e][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)	2.58	5.7	-10.58	1	3	0	34	302.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	7.07	-51.49	2	3	1	39	303.432	5	↓ MOL2 SDF SMILES Flexibase

53564378

Analogs

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Popular Name: N-(cyclopropylmethyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-ethanamine N-(cyclopropylmethyl)-2-(2-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)	3.29	8.13	-50.32	2	3	1	39	319.475	6	↓ MOL2 SDF SMILES Flexibase

53564380

Analogs

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Popular Name: N-(2-methoxyethyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-ethanamine N-(2-methoxyethyl)-2-(2-methylth…

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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)	2.41	5.71	-48.28	2	4	1	48	323.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	4.29	-10.43	1	4	0	43	322.455	7	↓ MOL2 SDF SMILES Flexibase

36878271

Analogs

47819440
21963342

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-acetic 2,2-difluoro-2-(2-methylthieno[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)	2.86	7.15	-45.77	0	4	-1	62	314.314	3	↓ MOL2 SDF SMILES Flexibase

62544585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanal 3-(2-methylthieno[2,3-e][1,3]ben…

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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)	3.08	6.22	-13.63	0	3	0	39	277.37	4	↓ MOL2 SDF SMILES Flexibase

62595261

Analogs

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Popular Name: 3-[2-[(E)-2-(2H-chromen-3-yl)vinyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-su 3-[2-[(E)-2-(2H-chromen-3-yl)vin…

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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	9.47	-52.3	0	6	0	80	499.635	7	↓ MOL2 SDF SMILES Flexibase

57929503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]-N-propyl-propanamide (2R)-2-[[2-(2-methylthieno[2,3-e…

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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)	2.41	5.93	-16.84	2	6	0	80	391.518	7	↓ MOL2 SDF SMILES Flexibase

57929507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]-N-propyl-propanamide (2S)-2-[[2-(2-methylthieno[2,3-e…

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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)	2.41	5.93	-16.81	2	6	0	80	391.518	7	↓ MOL2 SDF SMILES Flexibase

57929515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(isopropylamino)-2-oxo-ethyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-acetamide N-[2-(isopropylamino)-2-oxo-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)	2.38	5.13	-16.9	2	6	0	80	377.491	6	↓ MOL2 SDF SMILES Flexibase

57929520

Analogs

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Popular Name: (2R)-N-ethyl-2-[[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]propanamide (2R)-N-ethyl-2-[[2-(2-methylthie…

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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)	1.91	5.16	-16.94	2	6	0	80	377.491	6	↓ MOL2 SDF SMILES Flexibase

57929525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-ethyl-2-[[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]propanamide (2S)-N-ethyl-2-[[2-(2-methylthie…

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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)	1.91	5.16	-16.95	2	6	0	80	377.491	6	↓ MOL2 SDF SMILES Flexibase

52395543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropanamide 3-(2-methylthieno[2,3-e][1,3]ben…

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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)	1.99	3.24	-14.48	2	4	0	65	292.385	4	↓ MOL2 SDF SMILES Flexibase

2083508

Analogs

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Popular Name: 5-{[4-(4-fluorophenyl)-1-phthalazinyl]oxy}-2-methylthieno[2,3-e][1,3]benzothiazole 5-{[4-(4-fluorophenyl)-1-phthala…

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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)	6.44	-0.79	-16.11	0	4	0	47	443.528	3	↓ MOL2 SDF SMILES Flexibase

2087628

Analogs

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Popular Name: 2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl 2-methylthieno[2,3-e][1,3]benzothiazol-5-yl ether 2-methyl-5,6,7,8-tetrahydro[1]be…

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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)	5.43	-3.83	-11.73	0	4	0	47	423.588	2	↓ MOL2 SDF SMILES Flexibase

2087910

Analogs

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Popular Name: 2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl 2-methylthieno[2,3-e][1,3]benzothiazol-5-yl ether 2-methyl-6,7-dihydro-5H-cyclopen…

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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)	4.92	-3.92	-12.19	0	4	0	47	409.561	2	↓ MOL2 SDF SMILES Flexibase

69083671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-ethanone 1-cyclopropyl-2-(2-methylthieno[…

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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)	3.03	8.95	-14.23	0	3	0	39	303.408	4	↓ MOL2 SDF SMILES Flexibase

69124325

Analogs

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Popular Name: 3-[2-[(E)-2-(2,4-difluorophenyl)vinyl]-5-methoxy-thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1 3-[2-[(E)-2-(2,4-difluorophenyl)…

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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	9.07	-47.93	0	5	0	70	481.567	7	↓ MOL2 SDF SMILES Flexibase

69461024

Analogs

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Popular Name: N-[5-(dimethylamino)-2-pyridyl]-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-acetamide N-[5-(dimethylamino)-2-pyridyl]-…

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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	8.71	-22.44	1	6	0	67	398.513	5	↓ MOL2 SDF SMILES Flexibase

69465479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(6-bromo-2-pyridyl)oxy]-2-methyl-thieno[2,3-e][1,3]benzothiazole 5-[(6-bromo-2-pyridyl)oxy]-2-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)	4.94	6.93	-12.38	0	3	0	35	377.288	2	↓ MOL2 SDF SMILES Flexibase

54917726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chloropyrimidin-4-yl)oxy-2-methyl-thieno[2,3-e][1,3]benzothiazole 5-(2-chloropyrimidin-4-yl)oxy-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)	3.88	6.03	-12.4	0	4	0	48	333.825	2	↓ MOL2 SDF SMILES Flexibase

54931722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(azetidin-3-yloxy)-2-methyl-thieno[2,3-e][1,3]benzothiazole 5-(azetidin-3-yloxy)-2-methyl-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	4.94	-51.14	2	3	1	39	277.394	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.24	-8.72	1	3	0	34	276.386	2	↓ MOL2 SDF SMILES Flexibase

65500035

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Popular Name: 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2R)-tetrahydropyran-2-yl]oxy-acetamide 2-(2-methylthieno[2,3-e][1,3]ben…

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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)	2.92	7.79	-21.36	1	6	0	70	378.475	5	↓ MOL2 SDF SMILES Flexibase

65500042

Analogs

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Popular Name: 2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-tetrahydropyran-2-yl]oxy-acetamide 2-(2-methylthieno[2,3-e][1,3]ben…

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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)	2.92	7.79	-21.38	1	6	0	70	378.475	5	↓ MOL2 SDF SMILES Flexibase

48784324

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Popular Name: 2-methyl-N-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyethyl]propan-2-amine 2-methyl-N-[2-(2-methylthieno[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)	3.96	7.52	-45.4	2	3	1	39	321.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	6.29	-8.5	1	3	0	34	320.483	5	↓ MOL2 SDF SMILES Flexibase

37286712

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	7.96	-14	0	4	0	48	321.423	6	↓ MOL2 SDF SMILES Flexibase

41634715

Analogs

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Popular Name: 2-methyl-5-prop-2-ynoxy-thieno[2,3-e][1,3]benzothiazole 2-methyl-5-prop-2-ynoxy-thieno[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)	3.15	6.9	-10.21	0	2	0	22	259.355	2	↓ MOL2 SDF SMILES Flexibase

37296370

Analogs

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Popular Name: 5-(3-bromopropoxy)-2-methyl-thieno[2,3-e][1,3]benzothiazole 5-(3-bromopropoxy)-2-methyl-thie…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	7.9	-10	0	2	0	22	342.283	4	↓ MOL2 SDF SMILES Flexibase

37300518

Analogs

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Popular Name: 4-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]thiazol-2-amine 4-[(2-methylthieno[2,3-e][1,3]be…

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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)	3.36	5.56	-11.62	2	4	0	61	333.463	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	6.01	-39.14	3	4	1	62	334.471	3	↓ MOL2 SDF SMILES Flexibase

49579919

Analogs

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Popular Name: 5-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypentanamidine 5-(2-methylthieno[2,3-e][1,3]ben…

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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	5.64	-43.31	4	4	1	74	320.463	6	↓ MOL2 SDF SMILES Flexibase

42136555

Analogs

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Popular Name: 1-(4-acetylpiperazin-1-yl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-ethanone 1-(4-acetylpiperazin-1-yl)-2-(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)	1.59	7.8	-20.38	0	6	0	63	389.502	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16135
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 = 16135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16135&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', {
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    });
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