Reaction Details Report a problem with these data
Target
Sphingosine 1-phosphate receptor 1
Ligand
BDBM50136555
Substrate
n/a
Meas. Tech.
ChEMBL_1548095 (CHEMBL3757927)
EC50
1.9±n/a nM
Citation
 Horan, JC; Kuzmich, D; Liu, P; DiSalvo, D; Lord, J; Mao, C; Hopkins, TD; Yu, H; Harcken, C; Betageri, R; Hill-Drzewi, M; Patenaude, L; Patel, M; Fletcher, K; Terenzzio, D; Linehan, B; Xia, H; Patel, M; Studwell, D; Miller, C; Hickey, E; Levin, JI; Smith, D; Kemper, RA; Modis, LK; Bannen, LC; Chan, DS; Mac, MB; Ng, S; Wang, Y; Xu, W; Lemieux, RM Late-stage optimization of a tercyclic class of S1P3-sparing, S1P1 receptor agonists. Bioorg Med Chem Lett 26:466-71 (2016) [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:
BDBM50136555
Synonyms:
CHEMBL3752339
Type:
Small organic molecule
Emp. Form.:
C25H29N3O3
Mol. Mass.:
419.5161
SMILES:
CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H](C)N[C@H]1C[C@H](C1)C(O)=O |r,wU:24.26,26.31,wD:21.24,(-5.07,1.38,;-4,.77,;-4,-.47,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;2.67,-1.54,;4.06,-.91,;5.09,-2.05,;4.31,-3.38,;2.81,-3.06,;6.62,-1.89,;7.61,-3.06,;9.12,-2.79,;9.65,-1.34,;8.65,-.17,;7.13,-.44,;11.16,-1.07,;11.96,-2.01,;11.68,.39,;13.2,.66,;14.02,1.92,;15.29,1.04,;14.41,-.23,;16.8,1.31,;17.22,2.47,;17.59,.37,)|
Structure:
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