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

36757302

Analogs

3900084

Draw Identity 99% 90% 80% 70%

Popular Name: 1-morpholino-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-morpholino-3-[(3R)-3,4,5,6-tet…

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)	0.26	3.59	-50.21	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

36757303

Analogs

3900084

Draw Identity 99% 90% 80% 70%

Popular Name: 1-morpholino-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-morpholino-3-[(3S)-3,4,5,6-tet…

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)	0.26	3.58	-49.92	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

36757336

Analogs

5591036
5591101

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S,6R)-2,6-dimethylmorpholin…

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)	0.98	5.09	-44.45	2	4	1	46	255.382	3	↓ MOL2 SDF SMILES Flexibase

36757337

Analogs

5591036
5591101

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S,6S)-2,6-dimethylmorpholin…

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)	0.98	5.27	-44.05	2	4	1	46	255.382	3	↓ MOL2 SDF SMILES Flexibase

36757338

Analogs

5591036
5591101

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R,6R)-2,6-dimethylmorpholin…

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)	0.98	5.26	-44.5	2	4	1	46	255.382	3	↓ MOL2 SDF SMILES Flexibase

36757347

Analogs

5591036
5591101

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-methylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R)-2-methylmorpholin-4-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)	0.62	4.34	-44.46	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

36757348

Analogs

5591036
5591101

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-methylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S)-2-methylmorpholin-4-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)	0.62	4.33	-44.51	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

36757349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-methylmorpholin-4-yl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R)-2-methylmorpholin-4-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)	0.62	4.33	-44.51	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

36757350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-methylmorpholin-4-yl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S)-2-methylmorpholin-4-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)	0.62	4.34	-44.46	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

36757499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-methylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3R)-3-methylmorpholin-4-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)	0.59	4.25	-43.19	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

36757500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-methylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3S)-3-methylmorpholin-4-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)	0.59	4.21	-43.36	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

36757501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-methylmorpholin-4-yl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3R)-3-methylmorpholin-4-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)	0.59	4.24	-43.34	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

36757502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-methylmorpholin-4-yl]-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(3S)-3-methylmorpholin-4-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)	0.59	4.21	-43.32	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

36757503

Analogs

45445990
45445991
45445992
45445993

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R,5R)-2,5-dimethylmorpholin…

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)	0.95	5.12	-44.25	2	4	1	46	255.382	3	↓ MOL2 SDF SMILES Flexibase

36757504

Analogs

45445990
45445991
45445992
45445993

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S,5R)-2,5-dimethylmorpholin…

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)	0.95	4.95	-43.41	2	4	1	46	255.382	3	↓ MOL2 SDF SMILES Flexibase

36757505

Analogs

45445990
45445991
45445992
45445993

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5S)-2,5-dimethylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2R,5S)-2,5-dimethylmorpholin…

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)	0.95	4.97	-43.39	2	4	1	46	255.382	3	↓ MOL2 SDF SMILES Flexibase

36757506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-[(2S,5S)-2,5-dimethylmorpholin…

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)	0.95	5.13	-44.1	2	4	1	46	255.382	3	↓ MOL2 SDF SMILES Flexibase

41679919

Analogs

5591101
5591035

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-piperidyl]-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]propan-1-one 3-[(3S)-3-piperidyl]-1-[(6R)-2,2…

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)	1.43	5.87	-44.18	2	4	1	46	269.409	3	↓ MOL2 SDF SMILES Flexibase

41679920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-piperidyl]-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]propan-1-one 3-[(3S)-3-piperidyl]-1-[(6S)-2,2…

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)	1.43	5.88	-44.08	2	4	1	46	269.409	3	↓ MOL2 SDF SMILES Flexibase

41679921

Analogs

5591101
5591035

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-piperidyl]-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]propan-1-one 3-[(3R)-3-piperidyl]-1-[(6R)-2,2…

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)	1.43	5.88	-44.08	2	4	1	46	269.409	3	↓ MOL2 SDF SMILES Flexibase

41679922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-piperidyl]-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]propan-1-one 3-[(3R)-3-piperidyl]-1-[(6S)-2,2…

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)	1.43	5.87	-44.13	2	4	1	46	269.409	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 112357
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 = 112357 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=112357&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": "112357"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results