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

11535894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-pyrido[2,3-b][1,4]thiazin-2(3H)-one 1H-pyrido[2,3-b][1,4]thiazin-2(3…

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)	0.63	1.64	-8.71	1	3	0	42	166.205	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.63	1.93	-36.95	2	3	1	43	167.213	0	↓ MOL2 SDF SMILES Flexibase

21530232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cycloheptyl-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-cycloheptyl-4-[(2-oxopyrido[2,…

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)	3.88	9.25	-19.06	1	5	0	62	395.528	4	↓ MOL2 SDF SMILES Flexibase

21530234

Analogs

20934695

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-furylmethyl)-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-(2-furylmethyl)-4-[(2-oxopyrid…

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	7.26	-18.41	1	6	0	75	379.441	5	↓ MOL2 SDF SMILES Flexibase

21530236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-(1,3-benzodioxol-5-ylmethyl)-4…

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	7.78	-20.31	1	7	0	81	433.489	5	↓ MOL2 SDF SMILES Flexibase

21530238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopentyl-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-isopentyl-4-[(2-oxopyrido[2,3-…

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	8.18	-19.15	1	5	0	62	369.49	6	↓ MOL2 SDF SMILES Flexibase

21530240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]-N-[2-(p-tolyl)ethyl]benzamide 4-[(2-oxopyrido[2,3-b][1,4]thiaz…

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)	3.72	10.58	-21.13	1	5	0	62	417.534	6	↓ MOL2 SDF SMILES Flexibase

21530242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methylsulfanylphenyl)-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-(3-methylsulfanylphenyl)-4-[(2…

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)	3.57	10.06	-23.23	1	5	0	62	421.547	5	↓ MOL2 SDF SMILES Flexibase

21530244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-[(2-methoxyphenyl)methyl]-4-[(…

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	8.5	-19.58	1	6	0	72	419.506	6	↓ MOL2 SDF SMILES Flexibase

21530245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]-N-(2-thienylmethyl)benzamide 4-[(2-oxopyrido[2,3-b][1,4]thiaz…

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	8.25	-17.53	1	5	0	62	395.509	5	↓ MOL2 SDF SMILES Flexibase

21530247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-[(1S)-1-methyl-3-phenyl-propyl…

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)	4.12	11.7	-20.3	1	5	0	62	431.561	7	↓ MOL2 SDF SMILES Flexibase

21530248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-[(1R)-1-methyl-3-phenyl-propyl…

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)	4.12	11.69	-20.24	1	5	0	62	431.561	7	↓ MOL2 SDF SMILES Flexibase

21530250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-(3-methoxypropyl)-4-[(2-oxopyr…

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)	1.72	5.94	-19.39	1	6	0	72	371.462	7	↓ MOL2 SDF SMILES Flexibase

21530251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide 4-[(2-oxopyrido[2,3-b][1,4]thiaz…

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)	1.96	4.77	-32.06	3	8	0	122	482.587	7	↓ MOL2 SDF SMILES Flexibase

21530252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-morpholinoethyl)-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-(2-morpholinoethyl)-4-[(2-oxop…

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)	1.34	4.63	-20.91	1	7	0	75	412.515	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.97	-57.97	2	7	1	76	413.523	6	↓ MOL2 SDF SMILES Flexibase

21530254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-butyl-4-[(2-oxopyrido[2,3-b][1…

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)	2.90	7.66	-19.09	1	5	0	62	355.463	6	↓ MOL2 SDF SMILES Flexibase

21530255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(azepan-1-yl)propyl]-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-[3-(azepan-1-yl)propyl]-4-[(2-…

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)	3.18	10.54	-58.75	2	6	1	67	439.605	7	↓ MOL2 SDF SMILES Flexibase

21530257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]-N-[2-(2-thienyl)ethyl]benzamide 4-[(2-oxopyrido[2,3-b][1,4]thiaz…

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)	3.17	9.02	-21.64	1	5	0	62	409.536	6	↓ MOL2 SDF SMILES Flexibase

21530259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[3,2-e][1,4]thiazin-2-one 1-[[4-[4-(2,5-dimethylphenyl)pip…

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)	3.65	11.42	-17.15	0	6	0	57	472.614	4	↓ MOL2 SDF SMILES Flexibase

21530260

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]pyrido[3,2-e][1,4]thiazin-2-one 1-[[4-(1,4-dioxa-8-azaspiro[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)	1.52	7.8	-15.16	0	7	0	72	425.51	3	↓ MOL2 SDF SMILES Flexibase

21530262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-methyl-2-furyl)methyl]-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-[(5-methyl-2-furyl)methyl]-4-[…

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)	2.34	8.07	-18.37	1	6	0	75	393.468	5	↓ MOL2 SDF SMILES Flexibase

21530263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methylsulfanylphenyl)methyl]-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-[(4-methylsulfanylphenyl)methy…

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)	3.30	10.16	-18.68	1	5	0	62	435.574	6	↓ MOL2 SDF SMILES Flexibase

21530265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-furyl)ethyl]-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide N-[2-(2-furyl)ethyl]-4-[(2-oxopy…

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)	2.53	8.02	-22.82	1	6	0	75	393.468	6	↓ MOL2 SDF SMILES Flexibase

64542243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-methyl-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrido[2,3-b][1,4]thiazin-2-one (3R)-1-methyl-3-(2-oxo-2-pyrroli…

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)	0.88	5.41	-14.96	0	5	0	54	291.376	2	↓ MOL2 SDF SMILES Flexibase

64542244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-methyl-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrido[2,3-b][1,4]thiazin-2-one (3S)-1-methyl-3-(2-oxo-2-pyrroli…

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)	0.88	5.42	-14.91	0	5	0	54	291.376	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40571
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 = 40571 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40571&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": "40571"        

    });
</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