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ZINC Item

Suppliers, Protomers, & Similar Substances

66124531

Zinc Item 66124531

Analogs

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Popular Name: 5,6-difluoro-2-phenyl-1,2-benzothiazol-3-one 5,6-difluoro-2-phenyl-1,2-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)	2.42	8.15	-8.65	0	2	0	22	263.268	1	↓ MOL2 SDF SMILES Flexibase

66128654

Zinc Item 66128654

Analogs

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Popular Name: 2-(4-dimethylaminophenyl)-1,2-benzothiazol-3-one 2-(4-dimethylaminophenyl)-1,2-be…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI-1-E	Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI_HUMAN	P34949	Mannose-6-phosphate Isomerase, Human	1900	0.42	Binding ≤ 10μM

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)	3.26	8.45	-12.79	0	3	0	25	270.357	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	9.2	-49.33	1	3	0	26	271.365	2	↓ MOL2 SDF SMILES Flexibase

66129017

Zinc Item 66129017

Analogs

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Popular Name: 5-bromo-2-phenyl-1,2-benzothiazol-3-one 5-bromo-2-phenyl-1,2-benzothiazo…

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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)	3.94	8.63	-10.78	0	2	0	22	306.184	1	↓ MOL2 SDF SMILES Flexibase

66129485

Zinc Item 66129485

Analogs

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Popular Name: 2-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-one 2-[4-(trifluoromethyl)phenyl]-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)	4.06	9.03	-10.12	0	2	0	22	295.285	2	↓ MOL2 SDF SMILES Flexibase

66136494

Zinc Item 66136494

Analogs

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Popular Name: 6-methoxy-2-phenyl-1,2-benzothiazol-3-one 6-methoxy-2-phenyl-1,2-benzothia…

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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)	3.19	7.33	-10.68	0	3	0	31	257.314	2	↓ MOL2 SDF SMILES Flexibase

66136534

Zinc Item 66136534

Analogs

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Popular Name: 2-(2-methoxyphenyl)-1,2-benzothiazol-3-one 2-(2-methoxyphenyl)-1,2-benzothi…

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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)	3.38	7.52	-15.35	0	3	0	31	257.314	2	↓ MOL2 SDF SMILES Flexibase

66138623

Zinc Item 66138623

Analogs

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Popular Name: 2-[3-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-one 2-[3-(trifluoromethyl)phenyl]-1,…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI-1-E	Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI_HUMAN	P34949	Mannose-6-phosphate Isomerase, Human	3400	0.38	Binding ≤ 10μM

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)	4.24	9.03	-9.88	0	2	0	22	295.285	2	↓ MOL2 SDF SMILES Flexibase

66138858

Zinc Item 66138858

Analogs

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Popular Name: 2-(4-tert-butylphenyl)-1,2-benzothiazol-3-one 2-(4-tert-butylphenyl)-1,2-benzo…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI-1-E	Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI_HUMAN	P34949	Mannose-6-phosphate Isomerase, Human	5000	0.37	Binding ≤ 10μM

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)	4.87	10.35	-11.31	0	2	0	22	283.396	2	↓ MOL2 SDF SMILES Flexibase

66148159

Zinc Item 66148159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(dimethylamino)phenyl]-1,2-benzothiazol-3-one 2-[3-(dimethylamino)phenyl]-1,2-…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI-1-E	Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8500	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI_HUMAN	P34949	Mannose-6-phosphate Isomerase, Human	8500	0.37	Binding ≤ 10μM

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)	3.45	8.45	-12.92	0	3	0	25	270.357	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.2	-63.31	1	3	0	26	271.365	2	↓ MOL2 SDF SMILES Flexibase

66148491

Zinc Item 66148491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methoxyphenyl)-1,2-benzothiazol-3-one 2-(3-methoxyphenyl)-1,2-benzothi…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI-1-E	Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3700	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI_HUMAN	P34949	Mannose-6-phosphate Isomerase, Human	3700	0.42	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	7.32	-12.29	0	3	0	31	257.314	2	↓ MOL2 SDF SMILES Flexibase

66148702

Zinc Item 66148702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-phenyl-1,2-benzothiazol-3-one 6-bromo-2-phenyl-1,2-benzothiazo…

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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)	3.94	8.63	-8.5	0	2	0	22	306.184	1	↓ MOL2 SDF SMILES Flexibase

66148805

Zinc Item 66148805

Analogs

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Popular Name: 2-(3-iodophenyl)-1,2-benzothiazol-3-one 2-(3-iodophenyl)-1,2-benzothiazo…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI-1-E	Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4300	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MPI_HUMAN	P34949	Mannose-6-phosphate Isomerase, Human	4300	0.44	Binding ≤ 10μM

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)	4.43	9.13	-9.61	0	2	0	22	353.184	1	↓ MOL2 SDF SMILES Flexibase

66157360

Zinc Item 66157360

Analogs

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Popular Name: 2-(3-fluorophenyl)-1,2-benzothiazol-3-one 2-(3-fluorophenyl)-1,2-benzothia…

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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	8.09	-10.09	0	2	0	22	245.278	1	↓ MOL2 SDF SMILES Flexibase

66167022

Zinc Item 66167022

Analogs

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Popular Name: 2-(2-chlorophenyl)-1,2-benzothiazol-3-one 2-(2-chlorophenyl)-1,2-benzothia…

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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	8.82	-13.03	0	2	0	22	261.733	1	↓ MOL2 SDF SMILES Flexibase

66167153

Zinc Item 66167153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methoxy-2-phenyl-1,2-benzothiazol-3-one 5-methoxy-2-phenyl-1,2-benzothia…

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Activity (Go SEA)

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)	3.19	7.31	-13.24	0	3	0	31	257.314	2	↓ MOL2 SDF SMILES Flexibase

66167290

Zinc Item 66167290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-phenyl-1,2-benzothiazol-3-one 4-bromo-2-phenyl-1,2-benzothiazo…

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Activity (Go SEA)

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)	3.92	8.63	-12.77	0	2	0	22	306.184	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 472163
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 = 472163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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