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

36126656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1440	0.24	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	97	0.29	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	452	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	97	0.29	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	1440	0.24	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	97	0.29	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	452	0.26	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)	4.55	12.12	-55.19	2	8	1	83	484.96	6	↓ MOL2 SDF SMILES Flexibase

36126669

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	778	0.28	Binding ≤ 10μM
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	778	0.28	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	3	0.38	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	778	0.28	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	3	0.38	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	20	0.35	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)	4.17	8.96	-55.51	2	7	1	66	422.505	5	↓ MOL2 SDF SMILES Flexibase

36126672

Analogs

36351517

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1800	0.24	Binding ≤ 10μM
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	34	0.31	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	104	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	34	0.31	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	1800	0.24	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	34	0.31	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	104	0.29	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)	5.09	9.45	-55.97	2	7	1	66	476.475	6	↓ MOL2 SDF SMILES Flexibase

36126675

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	420	0.29	Binding ≤ 10μM
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	15	0.35	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	420	0.29	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	15	0.35	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	420	0.29	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	15	0.35	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	20	0.35	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)	3.96	8.96	-60.96	3	7	1	92	437.907	4	↓ MOL2 SDF SMILES Flexibase

36126676

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	112	0.34	Binding ≤ 10μM
MCHR1-2-E	Melanin-concentrating Hormone Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.41	Binding ≤ 10μM
MCHR1-1-E	Melanin-concentrating Hormone Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	112	0.34	Binding ≤ 1μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	4	0.41	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	112	0.34	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	4	0.41	Binding ≤ 10μM
MCHR1_HUMAN	Q99705	Melanin-concentrating Hormone Receptor 1, Human	26	0.37	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)	4.28	8.43	-55.47	3	6	1	68	412.897	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 61932
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 = 61932 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=61932&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": "61932"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results