UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32785912
32785912
36178158
36178158

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Popular Name: Sphingosine 1-phosphate Sphingosine 1-phosphate

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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 (Ų) 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 ↓

Analogs

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Popular Name: Fingolimod hydrochloride Fingolimod hydrochloride

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And 1 More

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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 840 0.39 Binding ≤ 10μM
S1PR5-2-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 6 0.52 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.34 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 5000 0.34 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 5000 0.34 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 5000 0.34 Functional ≤ 10μM
Z81331-6-O SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other Other 5000 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.72 5.01 -42.74 5 3 1 68 308.486 12 ↓

Analogs

36178158
36178158
8860500
8860500

Draw Identity 99% 90% 80% 70%

Popular Name: Sphingosine 1-phosphate Sphingosine 1-phosphate

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 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 (Ų) 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 ↓
Hi High (pH 8-9.5) 4.48 6.92 -131.55 3 6 -2 119 377.462 17 ↓
Lo Low (pH 4.5-6) 4.48 6.15 -50.94 5 6 0 117 379.478 17 ↓

Analogs

8860500
8860500

Draw Identity 99% 90% 80% 70%

Popular Name: Sphingosine 1-phosphate Sphingosine 1-phosphate

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 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 (Ų) 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 ↓
Hi High (pH 8-9.5) 4.48 7.4 -130.44 3 6 -2 119 377.462 17 ↓
Lo Low (pH 4.5-6) 4.48 6.53 -52.59 5 6 0 117 379.478 17 ↓

Parameters Provided:

target.name = S1PR5-2-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 'S1PR5-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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