UCSF

ZINC14163155

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 4th, 2008 26 No

Popular Name: FTY-720-P FTY-720-P

Find On: PubMed — Wikipedia — Google

CAS Number: 402616-23-3

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) 4.06 6.88 -118.68 4 6 -1 120 386.449 14 ↓

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 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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 0.28 0.51 Binding ≤ 1μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 2 0.47 Binding ≤ 1μM
S1PR2_HUMAN O95136 Sphingosine 1-phosphate Receptor Edg-5, Human 0.77 0.49 Binding ≤ 1μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 15 0.42 Binding ≤ 1μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.77 0.49 Binding ≤ 1μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 0.28 0.51 Binding ≤ 10μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 2 0.47 Binding ≤ 10μM
S1PR2_HUMAN O95136 Sphingosine 1-phosphate Receptor Edg-5, Human 0.77 0.49 Binding ≤ 10μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 15 0.42 Binding ≤ 10μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 0.77 0.49 Binding ≤ 10μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 0.35 0.51 Functional ≤ 10μM
S1PR3_HUMAN Q99500 Sphingosine 1-phosphate Receptor Edg-3, Human 0.1 0.54 Functional ≤ 10μM
S1PR4_HUMAN O95977 Sphingosine 1-phosphate Receptor Edg-6, Human 2.4 0.46 Functional ≤ 10μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 4 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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