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ZINC Item

Suppliers, Protomers, & Similar Substances

35017986

Analogs

35017987

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-nitro-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	8.04	-11.78	1	5	0	71	299.355	4	↓ MOL2 SDF SMILES Flexibase

35017987

Analogs

35017986

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-nitro-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	8.02	-11.8	1	5	0	71	299.355	4	↓ MOL2 SDF SMILES Flexibase

35017994

Analogs

35017995

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-4-nitro-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	8.04	-10.72	1	5	0	71	299.355	4	↓ MOL2 SDF SMILES Flexibase

35017995

Analogs

35017994

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-nitro-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	8.03	-10.71	1	5	0	71	299.355	4	↓ MOL2 SDF SMILES Flexibase

35018078

Analogs

35018079

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-2-fluoro-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.69	7.93	-7.9	1	2	0	25	306.793	3	↓ MOL2 SDF SMILES Flexibase

35018079

Analogs

35018078

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-2-fluoro-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.69	7.93	-7.91	1	2	0	25	306.793	3	↓ MOL2 SDF SMILES Flexibase

35018223

Analogs

35018224

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]phenyl]methanol [3-[[(1S)-1-(1,3-benzothiazol-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)	3.23	4.64	-9.09	2	3	0	45	284.384	4	↓ MOL2 SDF SMILES Flexibase

35018224

Analogs

35018223

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]amino]phenyl]methanol [3-[[(1R)-1-(1,3-benzothiazol-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)	3.23	4.64	-9.06	2	3	0	45	284.384	4	↓ MOL2 SDF SMILES Flexibase

20124978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]amino]benzamide 3-[[(1R)-1-(1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	4.06	-15.06	3	4	0	68	297.383	4	↓ MOL2 SDF SMILES Flexibase

20124979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]benzamide 3-[[(1S)-1-(1,3-benzothiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	4.11	-15.3	3	4	0	68	297.383	4	↓ MOL2 SDF SMILES Flexibase

36138777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]-6-fluoro-benzonitrile 2-[[(1S)-1-(1,3-benzothiazol-2-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)	3.74	7.77	-14.38	1	3	0	49	297.358	3	↓ MOL2 SDF SMILES Flexibase

36138780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]amino]-6-fluoro-benzonitrile 2-[[(1R)-1-(1,3-benzothiazol-2-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)	3.74	7.74	-14.39	1	3	0	49	297.358	3	↓ MOL2 SDF SMILES Flexibase

20359478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-difluoro-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	7.38	-7.7	1	2	0	25	290.338	3	↓ MOL2 SDF SMILES Flexibase

20359480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-difluoro-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	7.38	-8.88	1	2	0	25	290.338	3	↓ MOL2 SDF SMILES Flexibase

20359959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methyl-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	8.11	-7.47	1	2	0	25	286.375	3	↓ MOL2 SDF SMILES Flexibase

20359961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methyl-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	8.15	-7.58	1	2	0	25	286.375	3	↓ MOL2 SDF SMILES Flexibase

20360152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-5-methyl-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	8.15	-7.51	1	2	0	25	286.375	3	↓ MOL2 SDF SMILES Flexibase

20360154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-5-methyl-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	8.1	-7.44	1	2	0	25	286.375	3	↓ MOL2 SDF SMILES Flexibase

36974570

Analogs

49333171
576861
3261632
7115035

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-propyl-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.18	9.63	-6.07	1	2	0	25	296.439	5	↓ MOL2 SDF SMILES Flexibase

36974572

Analogs

49333171
576861
3261632
7115035

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-propyl-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.18	9.62	-6.11	1	2	0	25	296.439	5	↓ MOL2 SDF SMILES Flexibase

37070093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoro-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.69	7.89	-7.84	1	2	0	25	306.793	3	↓ MOL2 SDF SMILES Flexibase

37070094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-chloro-3-fluoro-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.69	7.89	-7.82	1	2	0	25	306.793	3	↓ MOL2 SDF SMILES Flexibase

37072243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]-3-bromo-benzonitrile 4-[[(1S)-1-(1,3-benzothiazol-2-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)	4.41	8.42	-10.22	1	3	0	49	358.264	3	↓ MOL2 SDF SMILES Flexibase

37072244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]amino]-3-bromo-benzonitrile 4-[[(1R)-1-(1,3-benzothiazol-2-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)	4.41	8.42	-10.22	1	3	0	49	358.264	3	↓ MOL2 SDF SMILES Flexibase

37086179

Analogs

21042663

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N2,N2-dimethyl-benzene-1,2-diamine N1-[(1S)-1-(1,3-benzothiazol-2-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)	3.97	8.61	-6.62	1	3	0	28	297.427	4	↓ MOL2 SDF SMILES Flexibase

37086180

Analogs

21042663

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N2,N2-dimethyl-benzene-1,2-diamine N1-[(1R)-1-(1,3-benzothiazol-2-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)	3.97	8.61	-6.61	1	3	0	28	297.427	4	↓ MOL2 SDF SMILES Flexibase

37091333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-methyl-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.10	8.73	-5.94	1	2	0	25	347.281	3	↓ MOL2 SDF SMILES Flexibase

37091334

Analogs

49333171
21814895

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-5-bromo-2-methyl-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.10	8.71	-5.9	1	2	0	25	347.281	3	↓ MOL2 SDF SMILES Flexibase

37105379

Analogs

21042663

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-iodo-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.61	8.99	-6.97	1	2	0	25	414.699	3	↓ MOL2 SDF SMILES Flexibase

37105380

Analogs

21042663

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-4-iodo-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.61	8.98	-6.95	1	2	0	25	414.699	3	↓ MOL2 SDF SMILES Flexibase

70330730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]-2-fluoro-phenol 4-[[(1S)-1-(1,3-benzothiazol-2-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)	3.79	4.54	-9.5	2	3	0	45	288.347	3	↓ MOL2 SDF SMILES Flexibase

70330731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]amino]-2-fluoro-phenol 4-[[(1R)-1-(1,3-benzothiazol-2-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)	3.79	4.53	-9.49	2	3	0	45	288.347	3	↓ MOL2 SDF SMILES Flexibase

37115366

Analogs

28294197
576861

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]benzoic 4-[[(1S)-1-(1,3-benzothiazol-2-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)	3.83	7.87	-54.09	1	4	-1	65	297.359	4	↓ MOL2 SDF SMILES Flexibase

37115367

Analogs

28294197
576861

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]amino]benzoic 4-[[(1R)-1-(1,3-benzothiazol-2-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)	3.83	7.86	-54.06	1	4	-1	65	297.359	4	↓ MOL2 SDF SMILES Flexibase

37115463

Analogs

28294197

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]benzoic 2-[[(1S)-1-(1,3-benzothiazol-2-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)	3.96	8.09	-60.74	1	4	-1	65	297.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	6.1	-12.68	2	4	0	62	298.367	4	↓ MOL2 SDF SMILES Flexibase

37115464

Analogs

28294197

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]amino]benzoic 2-[[(1R)-1-(1,3-benzothiazol-2-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)	3.96	8.18	-60.74	1	4	-1	65	297.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	6.18	-12.64	2	4	0	62	298.367	4	↓ MOL2 SDF SMILES Flexibase

49333171

Analogs

21807582
21807584
36974570

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzothiazol-2-ylmethyl)-N,2,3-trimethyl-aniline N-(1,3-benzothiazol-2-ylmethyl)-…

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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)	4.41	10.38	-6.99	0	2	0	16	282.412	3	↓ MOL2 SDF SMILES Flexibase

37290316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-fluoro-4-methoxy-aniline N-[(1S)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	6.68	-10.09	1	3	0	34	302.374	4	↓ MOL2 SDF SMILES Flexibase

37290317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-fluoro-4-methoxy-aniline N-[(1R)-1-(1,3-benzothiazol-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	6.68	-10.07	1	3	0	34	302.374	4	↓ MOL2 SDF SMILES Flexibase

37307995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]amino]benzoic 3-[[(1S)-1-(1,3-benzothiazol-2-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)	3.81	7.89	-57.03	1	4	-1	65	297.359	4	↓ MOL2 SDF SMILES Flexibase

37307996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]amino]benzoic 3-[[(1R)-1-(1,3-benzothiazol-2-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)	3.81	7.88	-57.03	1	4	-1	65	297.359	4	↓ MOL2 SDF SMILES Flexibase

37600201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-benzothiazol-2-ylmethylamino)phenol 4-(1,3-benzothiazol-2-ylmethylam…

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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)	2.88	3.75	-8.42	2	3	0	45	256.33	3	↓ MOL2 SDF SMILES Flexibase

37600216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-methyl-aniline N-[(5-chloro-1,3-benzothiazol-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)	4.46	7.79	-5.88	1	2	0	25	288.803	3	↓ MOL2 SDF SMILES Flexibase

37600219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-chloro-1,3-benzothiazol-2-yl)methylamino]phenol 4-[(5-chloro-1,3-benzothiazol-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)	3.53	4.24	-7.74	2	3	0	45	290.775	3	↓ MOL2 SDF SMILES Flexibase

37600220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]aniline N-[(5-chloro-1,3-benzothiazol-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)	4.01	7.11	-5.85	1	2	0	25	274.776	3	↓ MOL2 SDF SMILES Flexibase

37600227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]aniline 3-chloro-N-[(5-chloro-1,3-benzot…

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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)	4.67	7.62	-5.91	1	2	0	25	309.221	3	↓ MOL2 SDF SMILES Flexibase

37600228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]aniline 4-chloro-N-[(5-chloro-1,3-benzot…

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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)	4.69	7.62	-6.14	1	2	0	25	309.221	3	↓ MOL2 SDF SMILES Flexibase

37600237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline N-[[5-(trifluoromethyl)-1,3-benz…

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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)	4.23	7.59	-6.28	1	2	0	25	308.328	4	↓ MOL2 SDF SMILES Flexibase

37600252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]aniline 4-methyl-N-[(5-methyl-1,3-benzot…

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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)	4.23	7.95	-6.73	1	2	0	25	268.385	3	↓ MOL2 SDF SMILES Flexibase

37600255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-methyl-1,3-benzothiazol-2-yl)methylamino]phenol 4-[(5-methyl-1,3-benzothiazol-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)	3.30	4.4	-8.22	2	3	0	45	270.357	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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