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

22714530

Analogs

11666169
9661376

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-7-(4-methylpiperazine-1-carbonyl)-2-phenyl-pyrazolo[5,4-d]pyridin-3-one 5-methyl-7-(4-methylpiperazine-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)	0.39	6.11	-33.03	0	7	0	63	351.41	2	↓ MOL2 SDF SMILES Flexibase

22714535

Analogs

38484990
38485232
11666169
11666171
9661376

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-benzylpiperazine-1-carbonyl)-5-methyl-2-phenyl-pyrazolo[5,4-d]pyridin-3-one 7-(4-benzylpiperazine-1-carbonyl…

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)	1.79	9.62	-32.18	0	7	0	63	427.508	4	↓ MOL2 SDF SMILES Flexibase

22714538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-(2-morpholinoethyl)-3-oxo-2-phenyl-pyrazolo[3,4-d]pyridine-7-carboxamide 5-methyl-N-(2-morpholinoethyl)-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)	0.60	4.33	-39.39	1	8	0	81	381.436	5	↓ MOL2 SDF SMILES Flexibase

22714544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethylphenyl)-5-methyl-3-oxo-2-phenyl-pyrazolo[3,4-d]pyridine-7-carboxamide N-(2-ethylphenyl)-5-methyl-3-oxo…

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)	3.29	10.39	-37.18	1	6	0	69	372.428	4	↓ MOL2 SDF SMILES Flexibase

22714548

Analogs

17042367
17113668

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-ethylphenyl)-5-methyl-3-oxo-2-phenyl-pyrazolo[3,4-d]pyridine-7-carboxamide N-(4-ethylphenyl)-5-methyl-3-oxo…

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)	3.34	10.19	-38.57	1	6	0	69	372.428	4	↓ MOL2 SDF SMILES Flexibase

22714552

Analogs

38485022
38485157
43933591
9661481

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-7-(4-methylpiperazine-1-carbonyl)-2-phenyl-pyrazolo[5,4-d]pyridin-3-one 5-ethyl-7-(4-methylpiperazine-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)	0.77	6.99	-31.43	0	7	0	63	365.437	3	↓ MOL2 SDF SMILES Flexibase

22714557

Analogs

38485022
9661481

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-benzylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-pyrazolo[5,4-d]pyridin-3-one 7-(4-benzylpiperazine-1-carbonyl…

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)	2.17	10.5	-30.67	0	7	0	63	441.535	5	↓ MOL2 SDF SMILES Flexibase

22714565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-N-(2-morpholinoethyl)-3-oxo-2-phenyl-pyrazolo[3,4-d]pyridine-7-carboxamide 5-ethyl-N-(2-morpholinoethyl)-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)	0.98	5.22	-38.04	1	8	0	81	395.463	6	↓ MOL2 SDF SMILES Flexibase

22714572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-methylpiperazine-1-carbonyl)-2-phenyl-5-propyl-pyrazolo[5,4-d]pyridin-3-one 7-(4-methylpiperazine-1-carbonyl…

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	7.75	-30.7	0	7	0	63	379.464	4	↓ MOL2 SDF SMILES Flexibase

22714577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-benzylpiperazine-1-carbonyl)-2-phenyl-5-propyl-pyrazolo[5,4-d]pyridin-3-one 7-(4-benzylpiperazine-1-carbonyl…

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)	2.67	11.27	-29.96	0	7	0	63	455.562	6	↓ MOL2 SDF SMILES Flexibase

22714583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-morpholinoethyl)-3-oxo-2-phenyl-5-propyl-pyrazolo[3,4-d]pyridine-7-carboxamide N-(2-morpholinoethyl)-3-oxo-2-ph…

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)	1.48	5.98	-37.41	1	8	0	81	409.49	7	↓ MOL2 SDF SMILES Flexibase

22714587

Analogs

17041289
11666213
11666214

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-phenyl-pyrazolo[4,5-c]pyridin-3-one 5-(2-methoxyethyl)-7-(4-methylpi…

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)	0.38	6.04	-30.28	0	8	0	73	395.463	5	↓ MOL2 SDF SMILES Flexibase

22714592

Analogs

38485316
17041289
11666213
11666214

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-benzylpiperazine-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-pyrazolo[5,4-d]pyridin-3-one 7-(4-benzylpiperazine-1-carbonyl…

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)	1.78	9.55	-29.39	0	8	0	73	471.561	7	↓ MOL2 SDF SMILES Flexibase

22714596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-methoxyethyl)-N-(2-morpholinoethyl)-3-oxo-2-phenyl-pyrazolo[3,4-d]pyridine-7-carboxamide 5-(2-methoxyethyl)-N-(2-morpholi…

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	4.27	-36.61	1	9	0	91	425.489	8	↓ MOL2 SDF SMILES Flexibase

22714602

Analogs

20830800

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzyl-7-(4-methylpiperazine-1-carbonyl)-2-phenyl-pyrazolo[4,5-c]pyridin-3-one 5-benzyl-7-(4-methylpiperazine-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)	1.99	10	-33.6	0	7	0	63	427.508	4	↓ MOL2 SDF SMILES Flexibase

22714607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzyl-N-(2-morpholinoethyl)-3-oxo-2-phenyl-pyrazolo[3,4-d]pyridine-7-carboxamide 5-benzyl-N-(2-morpholinoethyl)-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)	2.20	8.24	-40.02	1	8	0	81	457.534	7	↓ MOL2 SDF SMILES Flexibase

22714613

Analogs

38485109
38485367
11666223
9663173

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-methoxypropyl)-7-(4-methylpiperazine-1-carbonyl)-2-phenyl-pyrazolo[4,5-c]pyridin-3-one 5-(3-methoxypropyl)-7-(4-methylp…

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)	0.65	6.81	-32.91	0	8	0	73	409.49	6	↓ MOL2 SDF SMILES Flexibase

22714618

Analogs

38485109
38485110
38485365
38485367
11666223

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-benzylpiperazine-1-carbonyl)-5-(3-methoxypropyl)-2-phenyl-pyrazolo[5,4-d]pyridin-3-one 7-(4-benzylpiperazine-1-carbonyl…

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)	2.05	10.33	-32.16	0	8	0	73	485.588	8	↓ MOL2 SDF SMILES Flexibase

22714622

Analogs

20830819
9663205

Draw Identity 99% 90% 80% 70%

Popular Name: 5-allyl-7-(4-methylpiperazine-1-carbonyl)-2-phenyl-pyrazolo[4,5-c]pyridin-3-one 5-allyl-7-(4-methylpiperazine-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)	1.04	7.56	-30.67	0	7	0	63	377.448	4	↓ MOL2 SDF SMILES Flexibase

22714627

Analogs

10697388
10697395

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-methylpiperazine-1-carbonyl)-2-phenyl-5-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazolo[4,5-c]pyrid 7-(4-methylpiperazine-1-carbonyl…

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)	0.77	7.25	-31.5	0	8	0	73	421.501	4	↓ MOL2 SDF SMILES Flexibase

22714632

Analogs

10697388
10697395

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-methylpiperazine-1-carbonyl)-2-phenyl-5-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazolo[4,5-c]pyrid 7-(4-methylpiperazine-1-carbonyl…

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)	0.77	7.28	-32.55	0	8	0	73	421.501	4	↓ MOL2 SDF SMILES Flexibase

22714636

Analogs

20830847
10698068

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-fluorophenyl)methyl]-7-(4-methylpiperazine-1-carbonyl)-2-phenyl-pyrazolo[4,5-c]pyridin-3-one 5-[(4-fluorophenyl)methyl]-7-(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)	2.15	10.07	-36.34	0	7	0	63	445.498	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 113440
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 = 113440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=113440&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": "113440"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results