Reaction Details Report a problem with these data
Target
Adenosine receptor A1
Ligand
BDBM50583644
Substrate
n/a
Meas. Tech.
ChEMBL_2157929 (CHEMBL5042679)
Ki
1.4±n/a nM
Citation
 Comeo, E; Trinh, P; Nguyen, AT; Nowell, CJ; Kindon, ND; Soave, M; Stoddart, LA; White, JM; Hill, SJ; Kellam, B; Halls, ML; May, LT; Scammells, PJ Development and Application of Subtype-Selective Fluorescent Antagonists for the Study of the Human Adenosine A J Med Chem 64:6670-6695 (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:
BDBM50583644
Synonyms:
CHEMBL5080679
Type:
Small organic molecule
Emp. Form.:
C63H72BF2N11O8S
Mol. Mass.:
1192.187
SMILES:
CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c2nc([nH]c2c1=O)C12CC3CC(CC(C3)C1)C2 |c:52,54,t:49,TLB:79:80:77.78.83:84,THB:81:80:77:83.82.84,81:82:77:85.79.80,79:78:84:85.80.81|
Structure:
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