ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36642151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)acetamide N-(1,3-benzothiazol-2-yl)-N-(2-d…

Find On: PubMed — Wikipedia — Google

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)	1.98	11.33	-64.83	1	7	1	73	386.501	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	8.87	-20.8	0	7	0	71	385.493	6	↓ MOL2 SDF SMILES Flexibase

36642182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)acetamide N-(1,3-benzothiazol-2-yl)-N-(2-d…

Find On: PubMed — Wikipedia — Google

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)	2.73	12.38	-40.25	1	7	1	73	414.555	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	10.27	-15.45	0	7	0	71	413.547	8	↓ MOL2 SDF SMILES Flexibase

36642213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)ac N-(2-dimethylaminoethyl)-2-(4,5-…

Find On: PubMed — Wikipedia — Google

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)	2.01	10.61	-66.73	1	8	1	82	416.527	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	8.16	-21.07	0	8	0	81	415.519	7	↓ MOL2 SDF SMILES Flexibase

36642243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)ace N-(2-diethylaminoethyl)-2-(4,5-d…

Find On: PubMed — Wikipedia — Google

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)	2.76	11.97	-64.21	1	8	1	82	444.581	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	9.81	-20.86	0	8	0	81	443.573	9	↓ MOL2 SDF SMILES Flexibase

36642273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)ace N-(2-dimethylaminoethyl)-2-(4,5-…

Find On: PubMed — Wikipedia — Google

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)	2.39	11.54	-66.64	1	8	1	82	430.554	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	9.08	-20.8	0	8	0	81	429.546	8	↓ MOL2 SDF SMILES Flexibase

36642303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acet N-(2-diethylaminoethyl)-2-(4,5-d…

Find On: PubMed — Wikipedia — Google

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)	3.14	12.9	-64.17	1	8	1	82	458.608	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	10.8	-20.03	0	8	0	81	457.6	10	↓ MOL2 SDF SMILES Flexibase

36642333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)ace N-(6-chloro-1,3-benzothiazol-2-y…

Find On: PubMed — Wikipedia — Google

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)	2.63	11.84	-66.2	1	7	1	73	420.946	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	9.38	-18.73	0	7	0	71	419.938	6	↓ MOL2 SDF SMILES Flexibase

36642363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)acet N-(6-chloro-1,3-benzothiazol-2-y…

Find On: PubMed — Wikipedia — Google

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)	3.38	13.2	-62.94	1	7	1	73	449	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	11.04	-18.5	0	7	0	71	447.992	8	↓ MOL2 SDF SMILES Flexibase

36642393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)ace N-(2-dimethylaminoethyl)-2-(4,5-…

Find On: PubMed — Wikipedia — Google

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)	2.12	11.4	-66.05	1	7	1	73	404.491	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.12	8.94	-18.88	0	7	0	71	403.483	6	↓ MOL2 SDF SMILES Flexibase

36642423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acet N-(2-diethylaminoethyl)-2-(4,5-d…

Find On: PubMed — Wikipedia — Google

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)	2.87	12.75	-63.71	1	7	1	73	432.545	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	10.6	-18.72	0	7	0	71	431.537	8	↓ MOL2 SDF SMILES Flexibase

36642453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)acet N-(6-bromo-1,3-benzothiazol-2-yl…

Find On: PubMed — Wikipedia — Google

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)	2.76	11.93	-66.22	1	7	1	73	465.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	9.48	-18.53	0	7	0	71	464.389	6	↓ MOL2 SDF SMILES Flexibase

36642480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)aceta N-(6-bromo-1,3-benzothiazol-2-yl…

Find On: PubMed — Wikipedia — Google

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)	3.52	13.29	-63.04	1	7	1	73	493.451	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	11.14	-18.44	0	7	0	71	492.443	8	↓ MOL2 SDF SMILES Flexibase

36642508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)ace N-(2-dimethylaminoethyl)-2-(4,5-…

Find On: PubMed — Wikipedia — Google

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)	2.36	11.78	-74.93	1	8	1	82	430.554	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	9.3	-27.69	0	8	0	81	429.546	8	↓ MOL2 SDF SMILES Flexibase

36642538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acet N-(2-diethylaminoethyl)-2-(4,5-d…

Find On: PubMed — Wikipedia — Google

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)	3.12	13.12	-71.64	1	8	1	82	458.608	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	11.02	-27.04	0	8	0	81	457.6	10	↓ MOL2 SDF SMILES Flexibase

36642568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)ace N-(2-dimethylaminoethyl)-2-(4,5-…

Find On: PubMed — Wikipedia — Google

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)	2.10	11.4	-64.25	1	7	1	73	404.491	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	8.94	-21.7	0	7	0	71	403.483	6	↓ MOL2 SDF SMILES Flexibase

36642598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acet N-(2-diethylaminoethyl)-2-(4,5-d…

Find On: PubMed — Wikipedia — Google

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)	2.85	12.46	-40.21	1	7	1	73	432.545	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	10.6	-21.94	0	7	0	71	431.537	8	↓ MOL2 SDF SMILES Flexibase

36642628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl N-(4,6-difluoro-1,3-benzothiazol…

Find On: PubMed — Wikipedia — Google

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)	2.21	11.47	-64.09	1	7	1	73	422.481	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	9.01	-18.36	0	7	0	71	421.473	6	↓ MOL2 SDF SMILES Flexibase

36642658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl) N-(2-diethylaminoethyl)-N-(4,6-d…

Find On: PubMed — Wikipedia — Google

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)	2.96	12.82	-60.96	1	7	1	73	450.535	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	10.73	-17.63	0	7	0	71	449.527	8	↓ MOL2 SDF SMILES Flexibase

36642688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl N-(2-dimethylaminoethyl)-N-(5,7-…

Find On: PubMed — Wikipedia — Google

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)	2.78	12.64	-65.18	1	7	1	73	414.555	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	10.17	-20.82	0	7	0	71	413.547	6	↓ MOL2 SDF SMILES Flexibase

36642718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl) N-(2-diethylaminoethyl)-N-(5,7-d…

Find On: PubMed — Wikipedia — Google

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)	3.53	13.98	-61.87	1	7	1	73	442.609	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	11.89	-19.85	0	7	0	71	441.601	8	↓ MOL2 SDF SMILES Flexibase

36642748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl N-(2-dimethylaminoethyl)-N-(4,6-…

Find On: PubMed — Wikipedia — Google

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)	2.78	12.92	-70.34	1	7	1	73	414.555	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	10.45	-23.26	0	7	0	71	413.547	6	↓ MOL2 SDF SMILES Flexibase

36642778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl) N-(2-diethylaminoethyl)-N-(4,6-d…

Find On: PubMed — Wikipedia — Google

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)	3.53	14.29	-67.82	1	7	1	73	442.609	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	12.18	-22.59	0	7	0	71	441.601	8	↓ MOL2 SDF SMILES Flexibase

36642808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-y N-(4,7-dimethoxy-1,3-benzothiazo…

Find On: PubMed — Wikipedia — Google

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)	2.00	9.87	-67.94	1	9	1	91	446.553	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	7.42	-25.02	0	9	0	90	445.545	8	↓ MOL2 SDF SMILES Flexibase

36642838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl N-(2-diethylaminoethyl)-N-(4,7-d…

Find On: PubMed — Wikipedia — Google

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)	2.75	11.24	-64.3	1	9	1	91	474.607	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	9.09	-25.14	0	9	0	90	473.599	10	↓ MOL2 SDF SMILES Flexibase

36642866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazo N-(2-dimethylaminoethyl)-2-(4,5-…

Find On: PubMed — Wikipedia — Google

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)	2.39	11.27	-64.45	1	8	1	82	430.554	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	8.8	-23.43	0	8	0	81	429.546	7	↓ MOL2 SDF SMILES Flexibase

36642896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol N-(2-diethylaminoethyl)-2-(4,5-d…

Find On: PubMed — Wikipedia — Google

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)	3.14	12.63	-61.51	1	8	1	82	458.608	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	10.47	-23.1	0	8	0	81	457.6	9	↓ MOL2 SDF SMILES Flexibase

36642926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin N-(7-chloro-4-methyl-1,3-benzoth…

Find On: PubMed — Wikipedia — Google

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)	3.01	12.78	-70.04	1	7	1	73	434.973	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	10.3	-22.36	0	7	0	71	433.965	6	↓ MOL2 SDF SMILES Flexibase

36642957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin- N-(7-chloro-4-methyl-1,3-benzoth…

Find On: PubMed — Wikipedia — Google

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)	3.76	14.13	-66.79	1	7	1	73	463.027	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	12.03	-21.63	0	7	0	71	462.019	8	↓ MOL2 SDF SMILES Flexibase

36642987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-dimethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl N-(2-dimethylaminoethyl)-N-(4,5-…

Find On: PubMed — Wikipedia — Google

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)	2.78	12.82	-71.37	1	7	1	73	414.555	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.78	10.35	-23.77	0	7	0	71	413.547	6	↓ MOL2 SDF SMILES Flexibase

36643017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-diethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxo-pyrimidin-1-yl) N-(2-diethylaminoethyl)-N-(4,5-d…

Find On: PubMed — Wikipedia — Google

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)	3.53	14.19	-68.16	1	7	1	73	442.609	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	12.08	-22.97	0	7	0	71	441.601	8	↓ MOL2 SDF SMILES Flexibase

36643047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin N-(5-chloro-4-methyl-1,3-benzoth…

Find On: PubMed — Wikipedia — Google

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)	3.01	12.69	-71.98	1	7	1	73	434.973	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	10.22	-22.46	0	7	0	71	433.965	6	↓ MOL2 SDF SMILES Flexibase

36643078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin- N-(5-chloro-4-methyl-1,3-benzoth…

Find On: PubMed — Wikipedia — Google

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)	3.76	14.05	-69.66	1	7	1	73	463.027	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	11.9	-22.21	0	7	0	71	462.019	8	↓ MOL2 SDF SMILES Flexibase

36643108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidi N-(7-chloro-4-methoxy-1,3-benzot…

Find On: PubMed — Wikipedia — Google

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)	2.62	11.33	-73.21	1	8	1	82	450.972	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	8.86	-25.86	0	8	0	81	449.964	7	↓ MOL2 SDF SMILES Flexibase

36643138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-2-(4,5-dimethyl-6-oxo-pyrimidin N-(7-chloro-4-methoxy-1,3-benzot…

Find On: PubMed — Wikipedia — Google

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)	3.37	12.7	-69.96	1	8	1	82	479.026	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	10.58	-25.03	0	8	0	81	478.018	9	↓ MOL2 SDF SMILES Flexibase

49343594

Analogs

36633364
36633416
40170825

Draw Identity 99% 90% 80% 70%

Popular Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-isopropyl-6-oxo-pyrimidin-1-yl)acetamide N-(6-ethoxy-1,3-benzothiazol-2-y…

Find On: PubMed — Wikipedia — Google

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)	2.79	8.86	-24.26	1	7	0	86	372.45	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 107884
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 = 107884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=107884&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', {
        "ring.id": "107884"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations