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

61703893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone 2-(3,5-dimethyl-1H-pyrazol-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)	-0.29	0.82	-15.55	2	5	0	69	223.276	2	↓ MOL2 SDF SMILES Flexibase

61703894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone 2-(3,5-dimethyl-1H-pyrazol-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)	-0.29	0.81	-16.14	2	5	0	69	223.276	2	↓ MOL2 SDF SMILES Flexibase

62913875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[2-(1,3,5-trimet…

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)	0.28	6.35	-58.23	0	6	-1	78	278.332	3	↓ MOL2 SDF SMILES Flexibase

62913876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[2-(1,3,5-trimet…

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)	0.28	6.41	-59.8	0	6	-1	78	278.332	3	↓ MOL2 SDF SMILES Flexibase

62913903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(3,5-dimethyl-1H-pyraz…

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)	0.21	5.14	-55.8	1	6	-1	89	264.305	3	↓ MOL2 SDF SMILES Flexibase

62913904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(3,5-dimethyl-1H-pyraz…

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)	0.21	5.2	-59.77	1	6	-1	89	264.305	3	↓ MOL2 SDF SMILES Flexibase

62915566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[2-(1,3,5-trimeth…

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	7.06	-52.97	0	6	-1	78	292.359	4	↓ MOL2 SDF SMILES Flexibase

62915567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[2-(1,3,5-trimeth…

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	6.97	-58.99	0	6	-1	78	292.359	4	↓ MOL2 SDF SMILES Flexibase

62915636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[2-(3,5-dimethyl-1H-pyraz…

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)	0.55	5.82	-50.45	1	6	-1	89	278.332	4	↓ MOL2 SDF SMILES Flexibase

62915637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[2-(3,5-dimethyl-1H-pyraz…

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)	0.55	5.73	-58.86	1	6	-1	89	278.332	4	↓ MOL2 SDF SMILES Flexibase

62923200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[2-(3,5-dimethyl-1H-pyraz…

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)	1.11	6.59	-50.74	1	6	-1	89	292.359	5	↓ MOL2 SDF SMILES Flexibase

62923202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[2-(3,5-dimethyl-1H-pyraz…

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)	1.11	6.48	-59.32	1	6	-1	89	292.359	5	↓ MOL2 SDF SMILES Flexibase

42145085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[2-(1,3,5-trimethylpyr…

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)	0.19	6.69	-60.84	0	6	-1	78	278.332	4	↓ MOL2 SDF SMILES Flexibase

42145086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[2-(1,3,5-trimethylpyr…

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)	0.19	6.66	-61.21	0	6	-1	78	278.332	4	↓ MOL2 SDF SMILES Flexibase

42145113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-2-yl]acetic 2-[(2R)-1-[2-(3,5-dimethyl-1H-py…

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)	0.13	5.48	-59.46	1	6	-1	89	264.305	4	↓ MOL2 SDF SMILES Flexibase

42145114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-2-yl]acetic 2-[(2S)-1-[2-(3,5-dimethyl-1H-py…

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)	0.13	5.45	-58.72	1	6	-1	89	264.305	4	↓ MOL2 SDF SMILES Flexibase

42433240

Analogs

42433241

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone 2-(3,5-dimethyl-1H-pyrazol-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)	-0.02	1.7	-12.83	2	5	0	69	237.303	3	↓ MOL2 SDF SMILES Flexibase

42433241

Analogs

42433240

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone 2-(3,5-dimethyl-1H-pyrazol-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)	-0.02	1.7	-12.65	2	5	0	69	237.303	3	↓ MOL2 SDF SMILES Flexibase

42434287

Analogs

42434288

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone 1-[(2R)-2-(hydroxymethyl)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)	0.05	2.91	-13.98	1	5	0	58	251.33	3	↓ MOL2 SDF SMILES Flexibase

42434288

Analogs

42434287

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone 1-[(2S)-2-(hydroxymethyl)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)	0.05	2.91	-14.21	1	5	0	58	251.33	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8669
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 = 8669 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8669&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": "8669"        

    });
</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