Reaction Details Report a problem with these data
Target
Adenosine receptor A2a
Ligand
BDBM50559045
Substrate
n/a
Meas. Tech.
ChEMBL_2067566 (CHEMBL4722819)
Ki
106±n/a nM
Citation
 Federico, S; Margiotta, E; Moro, S; Kozma, E; Gao, ZG; Jacobson, KA; Spalluto, G Conjugable A Eur J Med Chem 186:0 (2020) [PubMed]  Article 
Target
Name:
Adenosine receptor A2a
Synonyms:
A2A adenosine receptor (hA2A) | AA2AR_HUMAN | ADENOSINE A2 | ADENOSINE A2a | ADORA2 | ADORA2A | Adenosine A2A receptor (A2AAR)
Type:
G Protein-Coupled Receptor (GPCR)
Mol. Mass.:
44716.46
Organism:
Homo sapiens (Human)
Description:
P29274
Residue:
412
Sequence:
MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
  
Inhibitor
Name:
BDBM50559045
Synonyms:
CHEMBL4779294
Type:
Small organic molecule
Emp. Form.:
C46H38N10O9S
Mol. Mass.:
906.921
SMILES:
Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)OCCCCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(23.78,-42.44,;24.54,-41.1,;26.07,-40.93,;26.38,-39.42,;25.04,-38.66,;23.9,-39.7,;25.05,-37.12,;26.38,-36.34,;26.38,-34.8,;27.71,-34.03,;29.05,-34.8,;27.71,-32.49,;29.05,-31.72,;30.38,-32.49,;31.71,-31.72,;31.72,-30.18,;33.05,-29.41,;34.38,-30.18,;34.38,-31.72,;35.72,-29.41,;37.05,-30.17,;38.38,-29.4,;39.72,-30.17,;41.05,-29.4,;42.38,-30.17,;43.71,-29.39,;45.05,-30.16,;45.05,-31.7,;46.38,-29.39,;47.72,-30.16,;49.04,-29.39,;50.37,-30.16,;50.38,-31.7,;49.04,-32.47,;47.71,-31.7,;48.69,-33.97,;47.22,-34.42,;49.82,-35.03,;51.71,-32.46,;51.71,-34,;50.38,-34.76,;50.37,-36.29,;51.7,-37.06,;51.69,-38.6,;53.03,-36.3,;53.03,-34.77,;54.37,-34.01,;54.37,-32.47,;55.71,-31.71,;55.73,-30.16,;57.07,-29.4,;54.39,-29.38,;53.04,-30.14,;53.03,-31.69,;30.37,-29.41,;29.05,-30.18,;27.71,-37.12,;29.17,-36.63,;30.07,-37.87,;29.18,-39.11,;27.72,-38.65,;31.62,-37.85,;32.53,-39.09,;33.99,-38.61,;33.98,-37.07,;32.51,-36.6,)|
Structure:
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