UCSF

ZINC13673888

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 30 Yes

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

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Download: MOL2 SDF SMILES Flexibase

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) 4.89 12.08 -55.71 1 6 0 83 405.498 7 ↓

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

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Lysosphingolipid and LPA receptors

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.