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

36533071

Analogs

44214536
2565105

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.92	8.97	-15.91	0	5	0	65	355.415	5	↓ MOL2 SDF SMILES Flexibase

13673908

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
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	29	0.42	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8460	0.28	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic	Eukaryotes	908	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	26	0.42	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	26	0.42	Binding ≤ 10μM
PD2R_HUMAN	Q13258	Prostanoid DP Receptor, Human	8460	0.28	Binding ≤ 10μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	908	0.34	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)	2.56	8.61	-52.77	0	5	-1	79	380.804	4	↓ MOL2 SDF SMILES Flexibase

13673910

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
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	71	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	158	0.38	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	158	0.38	Binding ≤ 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)	2.04	8.16	-52.97	0	5	-1	79	364.349	4	↓ MOL2 SDF SMILES Flexibase

13673911

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
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	68	0.36	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic	Eukaryotes	74	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	158	0.34	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	158	0.34	Binding ≤ 10μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	67	0.36	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)	0.75	5.64	-61.79	0	7	-1	113	424.451	5	↓ MOL2 SDF SMILES Flexibase

13673913

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
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	987	0.35	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4860	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	250	0.39	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	250	0.39	Binding ≤ 10μM
PD2R_HUMAN	Q13258	Prostanoid DP Receptor, Human	4860	0.31	Binding ≤ 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)	1.88	8.09	-55.02	0	5	-1	79	346.359	4	↓ MOL2 SDF SMILES Flexibase

13673915

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
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	457	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	457	0.36	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	2184	0.32	Binding ≤ 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)	2.33	8.77	-54.67	0	5	-1	79	360.386	4	↓ MOL2 SDF SMILES Flexibase

13673917

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
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	639	0.35	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6890	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	225	0.37	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	225	0.37	Binding ≤ 10μM
PD2R_HUMAN	Q13258	Prostanoid DP Receptor, Human	6890	0.29	Binding ≤ 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)	2.02	8.02	-54.58	0	5	-1	79	364.349	4	↓ MOL2 SDF SMILES Flexibase

13673919

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
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.40	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1872	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	19	0.42	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	19	0.42	Binding ≤ 10μM
PD2R_HUMAN	Q13258	Prostanoid DP Receptor, Human	1872	0.31	Binding ≤ 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)	3.16	8.81	-48.36	0	5	-1	79	415.249	4	↓ MOL2 SDF SMILES Flexibase

13673921

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
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	318	0.35	Binding ≤ 10μM
PD2R-1-E	Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7710	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	299	0.35	Binding ≤ 1μM
GPR44_HUMAN	Q9Y5Y4	G Protein-coupled Receptor 44, Human	299	0.35	Binding ≤ 10μM
PD2R_HUMAN	Q13258	Prostanoid DP Receptor, Human	7710	0.28	Binding ≤ 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)	1.93	7.39	-54.66	0	6	-1	88	376.385	5	↓ MOL2 SDF SMILES Flexibase

64548871

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.68	7.75	-38.36	5	7	1	115	370.458	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.67	-14.96	4	7	0	116	369.45	5	↓ MOL2 SDF SMILES Flexibase

64548872

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.25	10.1	-39.03	5	7	1	115	412.539	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	10	-14.52	4	7	0	116	411.531	8	↓ MOL2 SDF SMILES Flexibase

64549252

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.12	7.51	-38.71	5	7	1	115	370.458	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.36	-14.93	4	7	0	116	369.45	4	↓ MOL2 SDF SMILES Flexibase

64549767

Analogs

Draw Identity 99% 90% 80% 70%

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)	2.27	6.46	-40.23	5	7	1	115	342.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	6.33	-15.37	4	7	0	116	341.396	4	↓ MOL2 SDF SMILES Flexibase

64550065

Analogs

Draw Identity 99% 90% 80% 70%

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	7.18	-46.16	5	10	1	161	387.401	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	7.04	-17.86	4	10	0	162	386.393	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94472
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 = 94472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94472&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": "94472"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results