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

6728994

Analogs

34855280
4902987
4903068

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylindolin-1-yl]ethanone 1-[5-[4-(2-fluorophenyl)piperazi…

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)	2.39	-5.03	-18.36	0	6	0	60	403.479	3	↓ MOL2 SDF SMILES Flexibase

6728997

Analogs

4905636

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[3-methyl-4-(p-tolyl)piperazin-1-yl]sulfonylindolin-1-yl]ethanone 1-[5-[3-methyl-4-(p-tolyl)pipera…

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)	3.05	8.93	-15.67	0	6	0	61	413.543	3	↓ MOL2 SDF SMILES Flexibase

6729066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylindolin-1-yl]propan-1-one 1-[5-[4-(2,5-dimethylphenyl)pipe…

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)	3.27	10.45	-15.7	0	6	0	61	427.57	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	10.5	-46.71	1	6	1	62	428.578	4	↓ MOL2 SDF SMILES Flexibase

6729768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-indolin-1-yl]ethanone 1-[2-methyl-5-(4-phenylpiperazin…

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)	2.60	8.12	-16.42	0	6	0	61	399.516	3	↓ MOL2 SDF SMILES Flexibase

6729771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-indolin-1-yl]ethanone 1-[2-methyl-5-(4-phenylpiperazin…

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)	2.60	8.13	-16.41	0	6	0	61	399.516	3	↓ MOL2 SDF SMILES Flexibase

6729784

Analogs

4905636

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[5-[4-(2,3-dimethylphenyl)pipe…

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)	3.40	-3.77	-15.51	0	6	0	60	427.57	3	↓ MOL2 SDF SMILES Flexibase

6729785

Analogs

4905636

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[5-[4-(2,3-dimethylphenyl)pipe…

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)	3.40	-3.87	-15.66	0	6	0	60	427.57	3	↓ MOL2 SDF SMILES Flexibase

6729787

Analogs

4905636

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[5-[4-(2,5-dimethylphenyl)pipe…

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)	3.43	-3.73	-15.36	0	6	0	60	427.57	3	↓ MOL2 SDF SMILES Flexibase

6729790

Analogs

4905636

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[5-[4-(2,5-dimethylphenyl)pipe…

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)	3.43	9.03	-12.82	0	6	0	61	427.57	3	↓ MOL2 SDF SMILES Flexibase

6729908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[5-[4-(2-fluorophenyl)piperazi…

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)	2.72	-4.32	-14.59	0	6	0	60	417.506	3	↓ MOL2 SDF SMILES Flexibase

6729911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[5-[4-(2-fluorophenyl)piperazi…

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)	2.72	-4.19	-16.74	0	6	0	60	417.506	3	↓ MOL2 SDF SMILES Flexibase

6730084

Analogs

4903068

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-indolin-1-yl]propan-1-one 1-[2-methyl-5-(4-phenylpiperazin…

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)	2.77	8.89	-13.86	0	6	0	61	413.543	4	↓ MOL2 SDF SMILES Flexibase

6730087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-indolin-1-yl]propan-1-one 1-[2-methyl-5-(4-phenylpiperazin…

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)	2.77	8.88	-13.87	0	6	0	61	413.543	4	↓ MOL2 SDF SMILES Flexibase

6878197

Analogs

4905636

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[5-[4-(2,4-dimethylphenyl)pipe…

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)	3.43	10.28	-15.54	0	6	0	61	427.57	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	10.15	-46.54	1	6	1	62	428.578	3	↓ MOL2 SDF SMILES Flexibase

6878198

Analogs

4905636

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[5-[4-(2,4-dimethylphenyl)pipe…

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)	3.43	10.28	-15.73	0	6	0	61	427.57	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	10.22	-46.86	1	6	1	62	428.578	3	↓ MOL2 SDF SMILES Flexibase

66123162

Analogs

35512842

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylindolin-1-yl]ethanone 1-[5-[4-(4-chlorophenyl)piperazi…

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)	2.95	8.19	-17.6	0	6	0	61	419.934	3	↓ MOL2 SDF SMILES Flexibase

66138413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]propan-1-one 1-[(2S)-5-[4-(4-chlorophenyl)pip…

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)	3.45	9.42	-14.59	0	6	0	61	447.988	4	↓ MOL2 SDF SMILES Flexibase

66138415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]propan-1-one 1-[(2R)-5-[4-(4-chlorophenyl)pip…

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)	3.45	9.4	-14.61	0	6	0	61	447.988	4	↓ MOL2 SDF SMILES Flexibase

66139184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]propan-1-one 1-[(2S)-5-[4-(4-acetylphenyl)pip…

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	9.29	-19.72	0	7	0	78	455.58	5	↓ MOL2 SDF SMILES Flexibase

66139187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-2-methyl-indolin-1-yl]propan-1-one 1-[(2R)-5-[4-(4-acetylphenyl)pip…

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	9.28	-19.8	0	7	0	78	455.58	5	↓ MOL2 SDF SMILES Flexibase

66156836

Analogs

35512846

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(1-acetylindolin-5-yl)sulfonylpiperazin-1-yl]benzonitrile 4-[4-(1-acetylindolin-5-yl)sulfo…

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)	2.03	8.05	-21.11	0	7	0	85	410.499	3	↓ MOL2 SDF SMILES Flexibase

66157119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(1-propanoylindolin-5-yl)sulfonylpiperazin-1-yl]benzonitrile 4-[4-(1-propanoylindolin-5-yl)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)	2.19	8.87	-20.8	0	7	0	85	424.526	4	↓ MOL2 SDF SMILES Flexibase

66165839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-methyl-5-[4-(p-tolyl)piperazin-1-yl]sulfonyl-indolin-1-yl]ethanone 1-[(2S)-2-methyl-5-[4-(p-tolyl)p…

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)	3.05	8.81	-16.28	0	6	0	61	413.543	3	↓ MOL2 SDF SMILES Flexibase

66165840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-methyl-5-[4-(p-tolyl)piperazin-1-yl]sulfonyl-indolin-1-yl]ethanone 1-[(2R)-2-methyl-5-[4-(p-tolyl)p…

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)	3.05	8.81	-16.43	0	6	0	61	413.543	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3959
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 = 3959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3959&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": "3959"        

    });
</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