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

8860500

Analogs

32785912
36178158

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
S1PR2-1-E	Sphingosine 1-phosphate Receptor Edg-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
S1PR2-1-E	Sphingosine 1-phosphate Receptor Edg-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
S1PR4-2-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
S1PR4-2-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
S1PR4-2-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	23	0.43	Binding ≤ 10μM
S1PR5-2-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
S1PR5-2-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
S1PR1-3-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
S1PR3-1-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	4.48	-3.29	-114.81	4	6	-1	120	378.47	17	↓ MOL2 SDF SMILES Flexibase

36178158

Analogs

8860500

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Toronto Research Chemicals
- S681502

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
S1PR2-1-E	Sphingosine 1-phosphate Receptor Edg-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
S1PR4-2-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
S1PR4-2-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	23	0.43	Binding ≤ 10μM
S1PR5-2-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.49	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)	4.48	7.68	-113.24	4	6	-1	120	378.47	17	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	7.4	-130.44	3	6	-2	119	377.462	17	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.48	6.53	-52.59	5	6	0	117	379.478	17	↓ MOL2 SDF SMILES Flexibase

14163155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: FTY-720-P FTY-720-P

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.48	Binding ≤ 10μM
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.48	Binding ≤ 10μM
S1PR2-1-E	Sphingosine 1-phosphate Receptor Edg-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.32	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3	0.46	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	6	0.44	Binding ≤ 10μM
S1PR4-2-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	19	0.42	Binding ≤ 10μM
S1PR4-2-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	41	0.40	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.46	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.40	Binding ≤ 10μM
S1PR1-3-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1	0.48	Functional ≤ 10μM
S1PR1-3-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	23	0.41	Functional ≤ 10μM
S1PR3-1-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.43	Functional ≤ 10μM
S1PR3-1-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	29	0.41	Functional ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.45	Functional ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.38	Functional ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.45	Functional ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1988	0.31	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)	4.06	6.88	-118.68	4	6	-1	120	386.449	14	↓ MOL2 SDF SMILES Flexibase

14163159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: FTY-720-P FTY-720-P

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.48	Binding ≤ 10μM
S1PR2-1-E	Sphingosine 1-phosphate Receptor Edg-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.32	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	6	0.44	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	6	0.44	Binding ≤ 10μM
S1PR4-2-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	41	0.40	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.40	Binding ≤ 10μM
S1PR1-3-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1	0.48	Functional ≤ 10μM
S1PR1-3-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.47	Functional ≤ 10μM
S1PR3-1-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.46	Functional ≤ 10μM
S1PR3-1-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	12	0.43	Functional ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.45	Functional ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.41	Functional ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.45	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)	4.06	6.89	-116.88	4	6	-1	120	386.449	14	↓ MOL2 SDF SMILES Flexibase

32785912

Analogs

36178158
8860500

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Cayman Chemical
- 62570

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1-2-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
S1PR3-3-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
S1PR4-2-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.50	Binding ≤ 10μM
S1PR5-2-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other	Other	31	0.42	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)	4.48	7.35	-109.58	4	6	-1	120	378.47	17	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	6.92	-131.55	3	6	-2	119	377.462	17	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.48	6.15	-50.94	5	6	0	117	379.478	17	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = S1PR3-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'S1PR3-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=S1PR3-3-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "S1PR3-3-E",        
        "target.type": "B10"        

    });
</script>