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

20243012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-(m-tolylmethyl)-dioxo-BLAHone [(3R,5R)-3,5-dimethylpiperidine-…

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)	4.45	12.49	-18.25	0	6	0	75	502.636	3	↓ MOL2 SDF SMILES Flexibase

20243014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-(m-tolylmethyl)-dioxo-BLAHone [(3S,5R)-3,5-dimethylpiperidine-…

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)	4.45	12.25	-18.06	0	6	0	75	502.636	3	↓ MOL2 SDF SMILES Flexibase

20243017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-(m-tolylmethyl)-dioxo-BLAHone [(3S,5S)-3,5-dimethylpiperidine-…

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)	4.45	12.48	-18.18	0	6	0	75	502.636	3	↓ MOL2 SDF SMILES Flexibase

20243019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolylmethyl-dioxo-(piperidine-1-carbonyl)BLAHone m-tolylmethyl-dioxo-(piperidine-…

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)	3.73	11.13	-18.4	0	6	0	75	474.582	3	↓ MOL2 SDF SMILES Flexibase

20243055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-dioxo-BLAHone (4-chlorophenyl)methyl-[(3R,5R)-…

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)	4.70	12.37	-16.81	0	6	0	75	523.054	3	↓ MOL2 SDF SMILES Flexibase

20243057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-dioxo-BLAHone (4-chlorophenyl)methyl-[(3R,5S)-…

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)	4.70	12.12	-16.7	0	6	0	75	523.054	3	↓ MOL2 SDF SMILES Flexibase

20243060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-dioxo-BLAHone (4-chlorophenyl)methyl-[(3S,5S)-…

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)	4.70	12.34	-16.94	0	6	0	75	523.054	3	↓ MOL2 SDF SMILES Flexibase

20243104

Analogs

8597685

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-[(2R)-2-methylpiperidine-1-carbonyl]-dioxo-BLAHone (2-fluorophenyl)methyl-[(2R)-2-m…

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)	3.75	10.78	-17.37	0	6	0	75	492.572	3	↓ MOL2 SDF SMILES Flexibase

20243106

Analogs

8597685

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-[(2S)-2-methylpiperidine-1-carbonyl]-dioxo-BLAHone (2-fluorophenyl)methyl-[(2S)-2-m…

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)	3.75	11.05	-19.18	0	6	0	75	492.572	3	↓ MOL2 SDF SMILES Flexibase

20243112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-[(2-fluorophenyl)methyl]-dioxo-BLAHone [(3R,5R)-3,5-dimethylpiperidine-…

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)	4.14	11.88	-20.78	0	6	0	75	506.599	3	↓ MOL2 SDF SMILES Flexibase

20243114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-[(2-fluorophenyl)methyl]-dioxo-BLAHone [(3R,5S)-3,5-dimethylpiperidine-…

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)	4.14	11.38	-18.09	0	6	0	75	506.599	3	↓ MOL2 SDF SMILES Flexibase

20243117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-[(2-fluorophenyl)methyl]-dioxo-BLAHone [(3S,5S)-3,5-dimethylpiperidine-…

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)	4.14	11.93	-19.79	0	6	0	75	506.599	3	↓ MOL2 SDF SMILES Flexibase

20243164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-[(4-fluorophenyl)methyl]-dioxo-BLAHone [(3R,5R)-3,5-dimethylpiperidine-…

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)	4.18	11.92	-17.28	0	6	0	75	506.599	3	↓ MOL2 SDF SMILES Flexibase

20243166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-[(4-fluorophenyl)methyl]-dioxo-BLAHone [(3R,5S)-3,5-dimethylpiperidine-…

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)	4.18	11.66	-17.25	0	6	0	75	506.599	3	↓ MOL2 SDF SMILES Flexibase

20243169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-[(4-fluorophenyl)methyl]-dioxo-BLAHone [(3S,5S)-3,5-dimethylpiperidine-…

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)	4.18	11.89	-17.43	0	6	0	75	506.599	3	↓ MOL2 SDF SMILES Flexibase

20243210

Analogs

8598033

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl-(4-methylpiperidine-1-carbonyl)-dioxo-BLAHone (2,5-dimethylphenyl)methyl-(4-me…

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)	4.37	12.31	-19.1	0	6	0	75	502.636	3	↓ MOL2 SDF SMILES Flexibase

20243216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-dioxo-BLAHone (2,5-dimethylphenyl)methyl-[(3R,…

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)	4.85	12.69	-18.07	0	6	0	75	516.663	3	↓ MOL2 SDF SMILES Flexibase

20243219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-dioxo-BLAHone (2,5-dimethylphenyl)methyl-[(3S,…

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)	4.85	12.36	-18.28	0	6	0	75	516.663	3	↓ MOL2 SDF SMILES Flexibase

20243222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethylphenyl)methyl-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-dioxo-BLAHone (2,5-dimethylphenyl)methyl-[(3S,…

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)	4.85	12.6	-18.19	0	6	0	75	516.663	3	↓ MOL2 SDF SMILES Flexibase

20243280

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-[(2R)-2-methylpiperidine-1-carbonyl]-dioxo-BLAHone benzyl-[(2R)-2-methylpiperidine-…

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)	3.64	11.03	-17.73	0	6	0	75	474.582	3	↓ MOL2 SDF SMILES Flexibase

20243282

Analogs

36475277

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-[(2S)-2-methylpiperidine-1-carbonyl]-dioxo-BLAHone benzyl-[(2S)-2-methylpiperidine-…

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)	3.64	11.02	-17.09	0	6	0	75	474.582	3	↓ MOL2 SDF SMILES Flexibase

20243292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-dioxo-BLAHone benzyl-[(3R,5R)-3,5-dimethylpipe…

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)	4.02	11.84	-18	0	6	0	75	488.609	3	↓ MOL2 SDF SMILES Flexibase

20243294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-dioxo-BLAHone benzyl-[(3R,5S)-3,5-dimethylpipe…

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)	4.02	11.58	-17.88	0	6	0	75	488.609	3	↓ MOL2 SDF SMILES Flexibase

20243297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-dioxo-BLAHone benzyl-[(3S,5S)-3,5-dimethylpipe…

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)	4.02	11.82	-17.94	0	6	0	75	488.609	3	↓ MOL2 SDF SMILES Flexibase

20243299

Analogs

8598107

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K78780002-001-01-5 BRD-K78780002-001-01-5

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)	3.31	10.42	-18.34	0	6	0	75	460.555	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 70391
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 = 70391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=70391&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": "70391"        

    });
</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