Reaction Details Report a problem with these data
Target
Adenosine receptor A1
Ligand
BDBM50455531
Substrate
n/a
Meas. Tech.
ChEMBL_1754729 (CHEMBL4189489)
Ki
7.1±n/a nM
Citation
 Köse, M; Gollos, S; Karcz, T; Fiene, A; Heisig, F; Behrenswerth, A; Kie?-Kononowicz, K; Namasivayam, V; Müller, CE Fluorescent-Labeled Selective Adenosine A J Med Chem 61:4301-4316 (2018) [PubMed]  Article 
Target
Name:
Adenosine receptor A1
Synonyms:
AA1R_RAT | ADENOSINE A1 | ADENOSINE A1 high | ADENOSINE A1 low | Adenosine A1 receptor (A1) | Adenosine receptor | Adenosine receptors A1 | Adora1
Type:
Protein
Mol. Mass.:
36704.13
Organism:
Rattus norvegicus (rat)
Description:
n/a
Residue:
326
Sequence:
MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
  
Inhibitor
Name:
BDBM50455531
Synonyms:
CHEMBL4213551
Type:
Small organic molecule
Emp. Form.:
C49H43N9O11S
Mol. Mass.:
965.984
SMILES:
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CC(=O)Nc4ccc(CC(=O)NCCNC(=S)Nc5ccc(c(c5)C(O)=O)-c5c6ccc(O)cc6oc6cc(=O)ccc56)cc4)cc3)ncnc12 |r,wU:4.9,2.1,wD:5.5,7.8,(9.7,-25.89,;10.78,-24.8,;12.25,-25.26,;13.49,-24.35,;14.74,-25.24,;14.28,-26.71,;15.2,-27.97,;12.74,-26.73,;11.83,-27.99,;16.22,-24.77,;16.67,-23.3,;18.21,-23.3,;18.7,-24.76,;20.1,-25.38,;21.34,-24.47,;22.68,-25.22,;22.69,-26.76,;24.03,-27.52,;25.36,-26.73,;26.71,-27.49,;28.03,-26.7,;28.01,-25.16,;29.38,-27.45,;30.7,-26.66,;32.04,-27.42,;33.37,-26.63,;33.35,-25.09,;34.67,-24.3,;36.02,-25.05,;36.04,-26.59,;37.34,-24.26,;38.69,-25.01,;40.01,-24.22,;41.36,-24.98,;42.68,-24.19,;42.66,-22.64,;44.03,-24.94,;44.05,-26.48,;42.72,-27.26,;42.74,-28.8,;44.09,-29.56,;45.42,-28.76,;45.39,-27.22,;46.95,-28.76,;47.72,-27.42,;47.72,-30.09,;44.11,-31.09,;42.79,-31.88,;41.46,-31.13,;40.14,-31.92,;40.16,-33.46,;38.84,-34.25,;41.5,-34.2,;42.81,-33.42,;44.16,-34.17,;45.48,-33.37,;46.82,-34.11,;48.14,-33.32,;49.49,-34.06,;48.11,-31.78,;46.76,-31.04,;45.46,-31.83,;31.99,-24.34,;30.68,-25.13,;25.34,-25.18,;24,-24.44,;20.26,-26.9,;19.03,-27.81,;17.63,-27.18,;17.46,-25.66,)|
Structure:
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