Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_5uoa2gcgqop6kcn6nbechgerg5, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds

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

26144100

Zinc Item 26144100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(8-chloropyrrolo[2,1-c]quinoxalin-4-yl)-N-[3-[(8-chloropyrrolo[2,1-c]quinoxalin-4-yl)amino]propyl N'-(8-chloropyrrolo[2,1-c]quinox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	700	0.23	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	280	0.24	Functional ≤ 10μM
Z81135-3-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 4), Other	Other	4950	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81135	Z81135	L6 (Skeletal Muscle Myoblast Cells)	4950	0.20	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1010	0.22	Functional ≤ 10μM
Z50426	Z50426	Plasmodium Falciparum (isolate K1 / Thailand)	280	0.24	Functional ≤ 10μM

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)	6.79	16.81	-60.54	3	7	1	63	547.514	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	16.2	-106.45	3	7	2	63	548.522	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.79	17.12	-113.59	4	7	2	64	548.522	10	↓ MOL2 SDF SMILES Flexibase

26144721

Zinc Item 26144721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-N-[3-[4-[3-[(8-chloropyrrolo[2,1-c]quinoxalin-4-yl)amino]propyl]piperazin-1-yl]propyl]pyrro 8-chloro-N-[3-[4-[3-[(8-chloropy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	640	0.21	Functional ≤ 10μM
Z81135-3-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 4), Other	Other	4010	0.18	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81135	Z81135	L6 (Skeletal Muscle Myoblast Cells)	4010	0.18	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	280	0.22	Functional ≤ 10μM

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)	6.68	16.25	-56.78	3	8	1	66	602.594	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.68	13.93	-16.15	2	8	0	65	601.586	10	↓ MOL2 SDF SMILES Flexibase

26144729

Zinc Item 26144729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[4-[3-(pyrrolo[2,1-c]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[2,1-c]quinoxalin N-[3-[4-[3-(pyrrolo[2,1-c]quinox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	80	0.25	Functional ≤ 10μM
Z81135-3-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 4), Other	Other	5040	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81135	Z81135	L6 (Skeletal Muscle Myoblast Cells)	5040	0.19	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	290	0.23	Functional ≤ 10μM

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)	5.38	15.21	-57.06	3	8	1	66	533.704	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.38	12.89	-19.31	2	8	0	65	532.696	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.38	15.84	-153.22	5	8	3	69	535.72	10	↓ MOL2 SDF SMILES Flexibase

1382867

Zinc Item 1382867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methylphenoxy)pyrrolo[1,2-a]quinoxaline 4-(4-methylphenoxy)pyrrolo[1,2-a…

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)	4.96	9.16	-10.37	0	3	0	27	274.323	2	↓ MOL2 SDF SMILES Flexibase

1382868

Zinc Item 1382868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-phenoxypyrrolo[1,2-a]quinoxaline 4-phenoxypyrrolo[1,2-a]quinoxaline

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)	4.51	8.48	-10.51	0	3	0	27	260.296	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	7.92	-30.8	0	3	1	26	261.304	2	↓ MOL2 SDF SMILES Flexibase

1382869

Zinc Item 1382869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-fluorophenoxy)pyrrolo[1,2-a]quinoxaline 4-(3-fluorophenoxy)pyrrolo[1,2-a…

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)	4.65	8.53	-10.53	0	3	0	27	278.286	2	↓ MOL2 SDF SMILES Flexibase

1382870

Zinc Item 1382870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(pyrrolo[1,2-a]quinoxalin-4-yloxy)phenyl]acetamide N-[4-(pyrrolo[1,2-a]quinoxalin-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)	3.73	-0.39	-16.52	1	5	0	55	317.348	3	↓ MOL2 SDF SMILES Flexibase

1382871

Zinc Item 1382871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenoxy)pyrrolo[1,2-a]quinoxaline 4-(4-chlorophenoxy)pyrrolo[1,2-a…

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)	5.19	8.98	-8.55	0	3	0	27	294.741	2	↓ MOL2 SDF SMILES Flexibase

66054647

Zinc Item 66054647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline 8-(trifluoromethyl)pyrrolo[1,2-a…

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)	3.50	7.29	-6.54	0	2	0	17	236.196	1	↓ MOL2 SDF SMILES Flexibase

66054665

Zinc Item 66054665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pyrrolo[1,2-a]quinoxaline-8-carbonitrile pyrrolo[1,2-a]quinoxaline-8-carb…

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)	2.36	6.68	-8.13	0	3	0	41	193.209	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 148679
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 = 148679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=148679&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": "148679"        

    });
</script>