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

13260589

Analogs

13170752
13170753

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylic (3R)-1-[1-(4-tert-butylphenyl)su…

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)	3.10	8.39	-60.39	0	7	-1	98	435.566	5	↓ MOL2 SDF SMILES Flexibase

13260590

Analogs

13170752
13170753

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylic (3S)-1-[1-(4-tert-butylphenyl)su…

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)	3.10	8.4	-48.57	0	7	-1	98	435.566	5	↓ MOL2 SDF SMILES Flexibase

13260595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylic (3R)-1-[1-(3-acetylphenyl)sulfon…

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)	1.27	6.43	-64.97	0	8	-1	115	421.495	5	↓ MOL2 SDF SMILES Flexibase

13260596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylic (3S)-1-[1-(3-acetylphenyl)sulfon…

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)	1.27	6.44	-55.17	0	8	-1	115	421.495	5	↓ MOL2 SDF SMILES Flexibase

13260679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[1-(5-tert-butyl-2-methyl-phenyl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylic (3R)-1-[1-(5-tert-butyl-2-methyl…

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)	3.48	8.59	-59.4	0	7	-1	98	449.593	5	↓ MOL2 SDF SMILES Flexibase

13260680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[1-(5-tert-butyl-2-methyl-phenyl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylic (3S)-1-[1-(5-tert-butyl-2-methyl…

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)	3.48	8.6	-48.36	0	7	-1	98	449.593	5	↓ MOL2 SDF SMILES Flexibase

13260813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[1-(4-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylic (3R)-1-[1-(4-acetylphenyl)sulfon…

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)	1.29	6.44	-64.02	0	8	-1	115	421.495	5	↓ MOL2 SDF SMILES Flexibase

13260814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[1-(4-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylic (3S)-1-[1-(4-acetylphenyl)sulfon…

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)	1.29	6.54	-52.3	0	8	-1	115	421.495	5	↓ MOL2 SDF SMILES Flexibase

13261803

Analogs

13167242

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylic 1-[1-(4-tert-butylphenyl)sulfony…

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)	3.10	8.44	-54.79	0	7	-1	98	435.566	5	↓ MOL2 SDF SMILES Flexibase

13261806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(3-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylic 1-[1-(3-acetylphenyl)sulfonylpip…

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)	1.27	6.49	-60.43	0	8	-1	115	421.495	5	↓ MOL2 SDF SMILES Flexibase

13261852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(5-tert-butyl-2-methyl-phenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylic 1-[1-(5-tert-butyl-2-methyl-phen…

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)	3.48	8.58	-54.37	0	7	-1	98	449.593	5	↓ MOL2 SDF SMILES Flexibase

13425685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(4-acetylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylic 1-[1-(4-acetylphenyl)sulfonylpip…

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)	1.29	6.52	-60.33	0	8	-1	115	421.495	5	↓ MOL2 SDF SMILES Flexibase

14247708

Analogs

14247710
17166995
17166999
17167002

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[4-[(3R)-3-methylpiperidine-1-carbonyl]-1-piperidyl]sulfonyl]phenyl]ethanone 1-[4-[[4-[(3R)-3-methylpiperidin…

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)	2.42	7.47	-17.32	0	6	0	75	392.521	4	↓ MOL2 SDF SMILES Flexibase

14247710

Analogs

17166995
17166999
17167002
14247708

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]-1-piperidyl]sulfonyl]phenyl]ethanone 1-[4-[[4-[(3S)-3-methylpiperidin…

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)	2.42	7.46	-16.68	0	6	0	75	392.521	4	↓ MOL2 SDF SMILES Flexibase

69142245

Analogs

15796686
15796687

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-ethyl-1-piperidyl]-[1-(2-methyl-5-nitro-phenyl)sulfonyl-4-piperidyl]methanone [(2R)-2-ethyl-1-piperidyl]-[1-(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)	3.48	8.67	-22.04	0	8	0	104	423.535	5	↓ MOL2 SDF SMILES Flexibase

69142247

Analogs

15796686
15796687

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethyl-1-piperidyl]-[1-(2-methyl-5-nitro-phenyl)sulfonyl-4-piperidyl]methanone [(2S)-2-ethyl-1-piperidyl]-[1-(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)	3.48	8.57	-17.39	0	8	0	104	423.535	5	↓ MOL2 SDF SMILES Flexibase

69142250

Analogs

8491103
21344416
21344419

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-ethyl-1-piperidyl]-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-piperidyl]methanone [(2R)-2-ethyl-1-piperidyl]-[1-(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)	4.73	10.09	-14.7	0	5	0	58	420.619	4	↓ MOL2 SDF SMILES Flexibase

69142252

Analogs

8491103
21344416
21344419

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-ethyl-1-piperidyl]-[1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-piperidyl]methanone [(2S)-2-ethyl-1-piperidyl]-[1-(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)	4.73	9.94	-12.61	0	5	0	58	420.619	4	↓ MOL2 SDF SMILES Flexibase

69142596

Analogs

7609004
21333340

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[4-[(2R)-2-ethylpiperidine-1-carbonyl]-1-piperidyl]sulfonyl]phenyl]ethanone 1-[3-[[4-[(2R)-2-ethylpiperidine…

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)	3.02	7.94	-19.75	0	6	0	75	406.548	5	↓ MOL2 SDF SMILES Flexibase

69142598

Analogs

7609004
21333340

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[4-[(2S)-2-ethylpiperidine-1-carbonyl]-1-piperidyl]sulfonyl]phenyl]ethanone 1-[3-[[4-[(2S)-2-ethylpiperidine…

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)	3.02	7.93	-19.6	0	6	0	75	406.548	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9946
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 = 9946 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9946&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": "9946"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results