UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32785912
32785912
36178158
36178158

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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

8860500
8860500

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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
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

Analogs

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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 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 (Ų) 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

Analogs

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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 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 (Ų) 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

Analogs

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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 1 0.43 Binding ≤ 10μM
S1PR3-1-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.38 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

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) 4.31 0.68 -54.96 1 6 0 83 391.471 7

Analogs

36178158
36178158
8860500
8860500

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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 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

4542873
4542873

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 497 0.38 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) 4.52 1.62 -8.39 1 3 0 42 325.795 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 78 0.41 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) 5.15 1.44 -6.94 1 3 0 42 360.24 3

Analogs

5711434
5711434
132074
132074

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.33 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) 5.15 11.18 -8.16 1 3 0 42 360.24 3

Analogs

1268605
1268605
6629924
6629924

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 165 0.40 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) 6.11 10.75 -7.29 1 3 0 42 360.24 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-3-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #3 Of 3), Eukaryotic Eukaryotes 58 0.41 Functional ≤ 10μM
S1PR3-1-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.36 Functional ≤ 10μM
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.35 Functional ≤ 10μM
S1PR5-1-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.41 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) 2.54 6.3 -108.39 4 7 -1 129 371.394 12
Hi High (pH 8-9.5) 2.54 5.98 -130.9 3 7 -2 128 370.386 12
Lo Low (pH 4.5-6) 2.54 5.14 -50.75 5 7 0 126 372.402 12

Parameters Provided:

annotation.name = S1PR4_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'S1PR4\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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