ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35372092

Analogs

35447959
35447960
35447962
35447965
35447969

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)benzamide 4-methyl-N-(2-((4-oxo-6,7,8,9-te…

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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)	5.21	12.19	-16.29	1	6	0	73	445.544	5	↓ MOL2 SDF SMILES Flexibase

35372095

Analogs

35447959
35447965
35447972
35448005

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)benzamide 2-chloro-N-(2-((4-oxo-6,7,8,9-te…

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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)	5.39	12.03	-17.27	1	6	0	73	465.962	5	↓ MOL2 SDF SMILES Flexibase

35372097

Analogs

35447960
35447962
35447965
35447970
35447972

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)benzamide 2-methyl-N-(2-((4-oxo-6,7,8,9-te…

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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)	5.16	12.19	-15.25	1	6	0	73	445.544	5	↓ MOL2 SDF SMILES Flexibase

35372099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenoxy)-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phe 2-(4-fluorophenoxy)-N-[2-[(4-oxo…

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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)	4.89	12.6	-48.79	2	7	1	83	480.541	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	12.07	-18.55	1	7	0	82	479.533	7	↓ MOL2 SDF SMILES Flexibase

35372101

Analogs

35447959
35447987
35447989
35447990
35447992

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chlorophenoxy)-N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)acetamide 2-(2-chlorophenoxy)-N-(2-((4-oxo…

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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)	5.36	12.54	-20.65	1	7	0	82	495.988	7	↓ MOL2 SDF SMILES Flexibase

35372103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenoxy)-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phe 2-(4-chlorophenoxy)-N-[2-[(4-oxo…

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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)	5.41	13.05	-48.22	2	7	1	83	496.996	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.41	12.52	-18.07	1	7	0	82	495.988	7	↓ MOL2 SDF SMILES Flexibase

35372106

Analogs

35447974
35447975
35447977
35447978
35447979

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)-2-phenoxypropanamide N-(2-((4-oxo-6,7,8,9-tetrahydro-…

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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)	5.09	12.58	-18.8	1	7	0	82	475.57	7	↓ MOL2 SDF SMILES Flexibase

35372108

Analogs

35447974
35447975
35447977
35447978
35447979

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)-2-phenoxypropanamide N-(2-((4-oxo-6,7,8,9-tetrahydro-…

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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)	5.09	12.54	-18.22	1	7	0	82	475.57	7	↓ MOL2 SDF SMILES Flexibase

35372111

Analogs

35447962
35447965
35447970
35447982
35447984

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)benzamide 2-methoxy-N-(2-((4-oxo-6,7,8,9-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)	5.32	11.96	-19.45	1	7	0	82	461.543	6	↓ MOL2 SDF SMILES Flexibase

35372113

Analogs

35447959
35447960
35447962
35447965
35447967

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)benzamide 4-methoxy-N-(2-((4-oxo-6,7,8,9-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)	4.82	10.82	-16.4	1	7	0	82	461.543	6	↓ MOL2 SDF SMILES Flexibase

35372115

Analogs

35447959
35447960
35447962
35447965
35447969

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(tert-butyl)-N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)benzamide 4-(tert-butyl)-N-(2-((4-oxo-6,7,…

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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)	6.47	13.84	-15.58	1	6	0	73	487.625	6	↓ MOL2 SDF SMILES Flexibase

35372117

Analogs

35447960
35447962
35447965
35447969
35447970

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-(2-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)benzamide 3-methoxy-N-(2-((4-oxo-6,7,8,9-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)	4.79	10.81	-18.38	1	7	0	82	461.543	6	↓ MOL2 SDF SMILES Flexibase

35372119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)butyramide N-(3-((4-oxo-6,7,8,9-tetrahydro-…

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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)	4.51	9.86	-19.49	1	6	0	73	397.5	6	↓ MOL2 SDF SMILES Flexibase

35372121

Analogs

35447977
35447979

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)isobutyramide N-(3-((4-oxo-6,7,8,9-tetrahydro-…

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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)	4.19	9.76	-19.29	1	6	0	73	397.5	5	↓ MOL2 SDF SMILES Flexibase

35372123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)pentanamide N-(3-((4-oxo-6,7,8,9-tetrahydro-…

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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)	5.01	10.64	-19.58	1	6	0	73	411.527	7	↓ MOL2 SDF SMILES Flexibase

35372125

Analogs

35447981

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-N-(3-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)butanamide 2-ethyl-N-(3-((4-oxo-6,7,8,9-tet…

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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)	5.20	10.9	-15.19	1	6	0	73	425.554	7	↓ MOL2 SDF SMILES Flexibase

35372127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]-2-phenoxy-aceta N-[3-[(4-oxo-6,7,8,9-tetrahydrop…

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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)	4.75	12.41	-47.43	2	7	1	83	462.551	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	11.87	-24.29	1	7	0	82	461.543	7	↓ MOL2 SDF SMILES Flexibase

35372129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methylphenoxy)-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phe 2-(2-methylphenoxy)-N-[3-[(4-oxo…

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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)	5.15	13.13	-47.06	2	7	1	83	476.578	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	12.59	-23.92	1	7	0	82	475.57	7	↓ MOL2 SDF SMILES Flexibase

35372132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-fluorophenoxy)-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phe 2-(2-fluorophenoxy)-N-[3-[(4-oxo…

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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)	4.87	12.47	-51.28	2	7	1	83	480.541	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	11.94	-28.6	1	7	0	82	479.533	7	↓ MOL2 SDF SMILES Flexibase

35372134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenoxy)-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phe 2-(4-fluorophenoxy)-N-[3-[(4-oxo…

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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	12.48	-47.49	2	7	1	83	480.541	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.92	11.95	-20.38	1	7	0	82	479.533	7	↓ MOL2 SDF SMILES Flexibase

35372137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]benzami 3-chloro-N-[3-[(4-oxo-6,7,8,9-te…

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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)	5.44	12.45	-42.48	2	6	1	74	466.97	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.44	11.93	-18.44	1	6	0	73	465.962	5	↓ MOL2 SDF SMILES Flexibase

35372139

Analogs

35448002
35448009
8654527

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-N-(3-((4-oxo-6,7,8,9-tetrahydro-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-yl)methoxy)phenyl)benzamide 4-ethoxy-N-(3-((4-oxo-6,7,8,9-te…

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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)	5.22	11.63	-20.48	1	7	0	82	475.57	7	↓ MOL2 SDF SMILES Flexibase

22357437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (4-oxo-6,7,8,9-tetrahydropyrimid…

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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)	3.45	7.84	-19.04	1	8	0	107	447.538	7	↓ MOL2 SDF SMILES Flexibase

12678579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (4-oxo-6,7,8,9-tetrahydropyrimid…

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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)	3.26	12.6	-21.78	0	8	0	96	439.493	7	↓ MOL2 SDF SMILES Flexibase

12678585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (4-oxo-6,7,8,9-tetrahydropyrimid…

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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)	3.46	6.03	-16.36	0	9	0	113	444.494	7	↓ MOL2 SDF SMILES Flexibase

13009952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-6,7,8,9-tetrahydropyrimido 2-[[5-(2-methylprop-2-enylsulfan…

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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)	5.09	10.32	-10.81	0	5	0	60	422.626	6	↓ MOL2 SDF SMILES Flexibase

13270883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-oxo-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]quinazolin 2-[4-oxo-2-[(4-oxo-6,7,8,9-tetra…

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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)	3.14	11.47	-61.65	0	8	-1	109	453.525	5	↓ MOL2 SDF SMILES Flexibase

13271100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-methyl-2-[4-oxo-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfa (2S)-3-methyl-2-[4-oxo-2-[(4-oxo…

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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)	4.25	14.17	-65.39	0	8	-1	109	495.606	6	↓ MOL2 SDF SMILES Flexibase

13271101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-methyl-2-[4-oxo-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfa (2R)-3-methyl-2-[4-oxo-2-[(4-oxo…

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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)	4.25	14.16	-64.24	0	8	-1	109	495.606	6	↓ MOL2 SDF SMILES Flexibase

13280714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(4-chlorophenyl)-5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfan 2-[3-(4-chlorophenyl)-5-[(4-oxo-…

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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)	4.34	13.36	-52.42	0	8	-1	105	486.986	6	↓ MOL2 SDF SMILES Flexibase

13280951

Analogs

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Popular Name: 2-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]-5-(p-tolyl)-1,2 2-[3-[(4-oxo-6,7,8,9-tetrahydrop…

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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)	4.11	13.52	-56.37	0	8	-1	105	466.568	6	↓ MOL2 SDF SMILES Flexibase

56681995

Analogs

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Popular Name: 2-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazo 2-[[methyl-[(5-methyl-2-furyl)me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	8.77	-32.78	1	5	1	52	344.46	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	8.38	-11.87	0	5	0	51	343.452	4	↓ MOL2 SDF SMILES Flexibase

56687368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[methyl(3-thienylmethyl)amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one 2-[[methyl(3-thienylmethyl)amino…

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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)	3.06	8.72	-30.97	1	4	1	39	346.501	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	8.85	-10.06	0	4	0	38	345.493	4	↓ MOL2 SDF SMILES Flexibase

58331310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl (4-oxo-6,7,8,9-tetrahydropyrimid…

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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)	3.00	14.17	-37.93	1	8	1	97	451.528	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	13.75	-20.87	0	8	0	96	450.52	5	↓ MOL2 SDF SMILES Flexibase

55565718

Analogs

35430386
35430392
35430398

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethylpiperazine-1-carbonyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one 3-(4-ethylpiperazine-1-carbonyl)…

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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)	1.02	6.34	-17.32	0	6	0	58	346.456	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	9.05	-95.47	2	6	2	60	348.472	2	↓ MOL2 SDF SMILES Flexibase

55566611

Analogs

35430386
35430392
35430398
35430474

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methylpiperazine-1-carbonyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one 3-(4-methylpiperazine-1-carbonyl…

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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)	0.65	5.54	-17.47	0	6	0	58	332.429	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	8.39	-96.22	2	6	2	60	334.445	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17155
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 = 17155 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17155&filter.purchasability=annotated

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<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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