Reaction Details Report a problem with these data
Target
Adenosine receptor A1
Ligand
BDBM50581950
Substrate
n/a
Meas. Tech.
ChEMBL_2152682 (CHEMBL5037229)
Ki
0.500000±n/a nM
Citation
 Trinh, PNH; Chong, DJW; Leach, K; Hill, SJ; Tyndall, JDA; May, LT; Vernall, AJ; Gregory, KJ Development of Covalent, Clickable Probes for Adenosine A J Med Chem 64:8161-8178 (2021) [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:
BDBM50581950
Synonyms:
CHEMBL4204703
Type:
Small organic molecule
Emp. Form.:
C18H20N4O
Mol. Mass.:
308.3776
SMILES:
O[C@H]1CC[C@@H](CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1 |r,wU:4.7,wD:1.0,(5.09,-4.45,;6.42,-5.22,;6.43,-6.76,;7.77,-7.53,;9.09,-6.74,;9.09,-5.21,;7.76,-4.45,;10.43,-7.5,;10.44,-9.04,;9.12,-9.82,;9.13,-11.35,;10.47,-12.12,;11.8,-11.34,;13.26,-11.81,;14.16,-10.57,;13.25,-9.33,;11.79,-9.81,;7.8,-12.13,;6.47,-11.36,;5.14,-12.13,;5.14,-13.68,;6.47,-14.45,;7.81,-13.68,)|
Structure:
Search PDB for entries with ligand similarity: