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

13673880

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
S1PR1-1-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.41	Binding ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic	Eukaryotes	370	0.31	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	3.8	0.41	Binding ≤ 1μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	370	0.31	Binding ≤ 1μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	5.2	0.40	Binding ≤ 1μM
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	3.8	0.41	Binding ≤ 10μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	370	0.31	Binding ≤ 10μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	5.2	0.40	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)	4.71	11.38	-55.58	1	6	0	83	391.471	6	↓ MOL2 SDF SMILES Flexibase

13673882

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
S1PR1-1-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
S1PR3-1-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.39	Binding ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic	Eukaryotes	75	0.33	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	1.3	0.41	Binding ≤ 1μM
S1PR3_HUMAN	Q99500	Sphingosine 1-phosphate Receptor Edg-3, Human	3.86	0.39	Binding ≤ 1μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	75	0.33	Binding ≤ 1μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	1.8	0.41	Binding ≤ 1μM
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	1.3	0.41	Binding ≤ 10μM
S1PR3_HUMAN	Q99500	Sphingosine 1-phosphate Receptor Edg-3, Human	3.86	0.39	Binding ≤ 10μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	75	0.33	Binding ≤ 10μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	1.8	0.41	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)	5.04	11.85	-55.49	1	6	0	83	405.498	7	↓ MOL2 SDF SMILES Flexibase

13673884

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
S1PR1-1-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.34	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	1.3	0.44	Binding ≤ 1μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	150	0.34	Binding ≤ 1μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	1.6	0.44	Binding ≤ 1μM
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	1.3	0.44	Binding ≤ 10μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	150	0.34	Binding ≤ 10μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	1.6	0.44	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)	4.31	11.29	-55.06	1	6	0	83	377.444	7	↓ MOL2 SDF SMILES Flexibase

13673886

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
S1PR1-1-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.35	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	2.9	0.41	Binding ≤ 1μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	70	0.35	Binding ≤ 1μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	1	0.43	Binding ≤ 1μM
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	2.9	0.41	Binding ≤ 10μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	70	0.35	Binding ≤ 10μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	1	0.43	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)	4.87	12.07	-55.03	1	6	0	83	391.471	8	↓ MOL2 SDF SMILES Flexibase

13673888

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
S1PR1-1-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.39	Binding ≤ 10μM
S1PR3-1-E	Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.23	Binding ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.33	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	3.8	0.39	Binding ≤ 1μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	90	0.33	Binding ≤ 1μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	6.6	0.38	Binding ≤ 1μM
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	3.8	0.39	Binding ≤ 10μM
S1PR3_HUMAN	Q99500	Sphingosine 1-phosphate Receptor Edg-3, Human	10000	0.23	Binding ≤ 10μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	90	0.33	Binding ≤ 10μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	6.6	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)	4.89	12.08	-55.71	1	6	0	83	405.498	7	↓ MOL2 SDF SMILES Flexibase

13673890

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
S1PR1-1-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	48	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	5.1	0.41	Binding ≤ 1μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	48	0.37	Binding ≤ 1μM
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	5.1	0.41	Binding ≤ 10μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	48	0.37	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)	3.44	9.3	-56.63	1	7	0	93	379.416	7	↓ MOL2 SDF SMILES Flexibase

13673902

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
S1PR1-1-E	Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
S1PR4-1-E	Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic	Eukaryotes	430	0.29	Binding ≤ 10μM
S1PR5-1-E	Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	0.4	0.42	Binding ≤ 1μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	430	0.29	Binding ≤ 1μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	0.3	0.43	Binding ≤ 1μM
S1PR1_HUMAN	P21453	Sphingosine 1-phosphate Receptor Edg-1, Human	0.4	0.42	Binding ≤ 10μM
S1PR4_HUMAN	O95977	Sphingosine 1-phosphate Receptor Edg-6, Human	430	0.29	Binding ≤ 10μM
S1PR5_HUMAN	Q9H228	Sphingosine 1-phosphate Receptor Edg-8, Human	0.3	0.43	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)	4.63	11.68	-57.06	1	6	0	83	431.414	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222164
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 = 222164 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222164&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": "222164"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results