Reaction Details Report a problem with these data
Target
Sphingosine 1-phosphate receptor 1
Ligand
BDBM50361904
Substrate
n/a
Meas. Tech.
ChEMBL_2070262 (CHEMBL4725796)
EC50
450±n/a nM
Citation
 Pennington, LD; Aquila, BM; Choi, Y; Valiulin, RA; Muegge, I Positional Analogue Scanning: An Effective Strategy for Multiparameter Optimization in Drug Design. J Med Chem 63:8956-8976 (2020) [PubMed]  Article 
Target
Name:
Sphingosine 1-phosphate receptor 1
Synonyms:
CHEDG1 | EDG1 | Endothelial differentiation G-protein coupled receptor 1 | S1P receptor | S1P1 | S1PR1 | S1PR1_HUMAN | Sphingosine 1-phosphate receptor 1 (S1PR1) | Sphingosine 1-phosphate receptor Edg-1
Type:
Enzyme
Mol. Mass.:
42836.02
Organism:
Homo sapiens (Human)
Description:
P21453
Residue:
382
Sequence:
MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS
  
Inhibitor
Name:
BDBM50361904
Synonyms:
CHEMBL1938948
Type:
Small organic molecule
Emp. Form.:
C23H16F3N3O2
Mol. Mass.:
423.3872
SMILES:
Cn1cc(C(=O)Nc2ccc(-c3ccncc3)c(c2)C(F)(F)F)c(=O)c2ccccc12
Structure:
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