Reaction Details Report a problem with these data
Target
Adenosine receptor A1
Ligand
BDBM50199452
Substrate
n/a
Meas. Tech.
ChEMBL_1621581 (CHEMBL3863864)
Ki
440±n/a nM
Citation
 Tosh, DK; Ciancetta, A; Warnick, E; Crane, S; Gao, ZG; Jacobson, KA Structure-Based Scaffold Repurposing for G Protein-Coupled Receptors: Transformation of Adenosine Derivatives into 5HT J Med Chem 59:11006-11026 (2016) [PubMed]  Article 
Target
Name:
Adenosine receptor A1
Synonyms:
A1 adenosine receptor (hA1) | A1AR | AA1R_HUMAN | ADENOSINE A1 | ADORA1 | Adenosine A1 receptor (A1AR) | Adenosine A1-receptor | Adenosine receptor A1 (A1) | Adenosine receptor A1 (hA1) | Adenosine transporter (AdT)
Type:
G Protein-Coupled Receptor (GPCR)
Mol. Mass.:
36520.92
Organism:
Homo sapiens (Human)
Description:
P30542
Residue:
326
Sequence:
MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
  
Inhibitor
Name:
BDBM50199452
Synonyms:
CHEMBL3956531
Type:
Small organic molecule
Emp. Form.:
C22H28ClN5O4
Mol. Mass.:
461.942
SMILES:
[H][C@]12C[C@]1([C@@H](O)[C@@H](O)[C@@H]2n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12)C(=O)OCCC |r|
Structure:
Search PDB for entries with ligand similarity: