Reaction Details Report a problem with these data
Target
Sphingosine 1-phosphate receptor 1
Ligand
BDBM50386859
Substrate
n/a
Meas. Tech.
ChEMBL_828469 (CHEMBL2049906)
EC50
3.4±n/a nM
Citation
 Buzard, DJ; Han, S; Lopez, L; Kawasaki, A; Moody, J; Thoresen, L; Ullman, B; Lehmann, J; Calderon, I; Zhu, X; Gharbaoui, T; Sengupta, D; Krishnan, A; Gao, Y; Edwards, J; Barden, J; Morgan, M; Usmani, K; Chen, C; Sadeque, A; Thatte, J; Solomon, M; Fu, L; Whelan, K; Liu, L; Al-Shamma, H; Gatlin, J; Le, M; Xing, C; Espinola, S; Jones, RM Fused tricyclic indoles as S1P1 agonists with robust efficacy in animal models of autoimmune disease. Bioorg Med Chem Lett 22:4404-9 (2012) [PubMed]  Article 
Target
Name:
Sphingosine 1-phosphate receptor 1
Synonyms:
CD_antigen=CD363 | Edg1 | Endothelial differentiation G-protein coupled receptor 1 | S1P receptor 1 | S1P receptor Edg-1 | S1P1 | S1PR1_RAT | S1pr1 | Sphingosine 1-phosphate receptor Edg-1
Type:
PROTEIN
Mol. Mass.:
42770.88
Organism:
Rattus norvegicus
Description:
ChEMBL_1463793
Residue:
383
Sequence:
MVSSTSIPVVKALRSQVSDYGNYDIIVRHYNYTGKLNIGVEKDHGIKLTSVVFILICCLIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNSSRSFLLISACWVISLILGGLPIMGWNCISSLSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKAKTCDILYKAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIISCCKCPNGDSAGKFKRPIIPGMEFSRSKSDNSSHPQKDDGDNPETIMSSGNVNSSS
  
Inhibitor
Name:
BDBM50386859
Synonyms:
CHEMBL2048293
Type:
Small organic molecule
Emp. Form.:
C23H15F3N4O4
Mol. Mass.:
468.3848
SMILES:
OC(=O)CC1CCn2c1cc1cc(ccc21)-c1noc(n1)-c1cc(OC(F)(F)F)cc(c1)C#N
Structure:
Search PDB for entries with ligand similarity: