UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[4-[5-(4-cyclopentylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic 1-[[4-[5-(4-cyclopentylphenyl)-1…

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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 0 0.00 Binding ≤ 10μM
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.34 Binding ≤ 10μM
S1PR5-1-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.42 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 0.44 Binding ≤ 1μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 49 0.34 Binding ≤ 1μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.5 0.43 Binding ≤ 1μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 0.4 0.44 Binding ≤ 10μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 49 0.34 Binding ≤ 10μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.5 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) 4.86 12.27 -54.89 1 6 0 83 403.482 6 ↓

Analogs

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Popular Name: 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-car 1-[[4-[5-[4-[(1S)-3,3-difluorocy…

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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 0.39 Binding ≤ 10μM
S1PR3-1-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4282 0.23 Binding ≤ 10μM
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic Eukaryotes 68 0.31 Binding ≤ 10μM
S1PR5-1-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.39 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 0.9 0.40 Binding ≤ 1μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 68 0.31 Binding ≤ 1μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.5 0.41 Binding ≤ 1μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 0.9 0.40 Binding ≤ 10μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 4282 0.23 Binding ≤ 10μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 68 0.31 Binding ≤ 10μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.5 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 12.4 -57.31 1 6 0 83 439.462 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-[5-[4-[(1R)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-car 1-[[4-[5-[4-[(1R)-3,3-difluorocy…

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 0.39 Binding ≤ 10μM
S1PR3-1-E Sphingosine 1-phosphate Receptor Edg-3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4018 0.24 Binding ≤ 10μM
S1PR4-1-E Sphingosine 1-phosphate Receptor Edg-6 (cluster #1 Of 2), Eukaryotic Eukaryotes 89 0.31 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 0.8 0.40 Binding ≤ 1μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 89 0.31 Binding ≤ 1μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.4 0.41 Binding ≤ 1μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 0.8 0.40 Binding ≤ 10μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 4018 0.24 Binding ≤ 10μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 89 0.31 Binding ≤ 10μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.4 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 12.41 -57.28 1 6 0 83 439.462 6 ↓

Parameters Provided:

ring.id = 222175
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 = 222175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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