Reaction Details Report a problem with these data
Target
Receptor-interacting serine/threonine-protein kinase 2
Ligand
BDBM50597341
Substrate
n/a
Meas. Tech.
ChEMBL_2223237 (CHEMBL5136571)
IC50
0.800000±n/a nM
Citation
 Yuan, X; Chen, Y; Tang, M; Wei, Y; Shi, M; Yang, Y; Zhou, Y; Yang, T; Liu, J; Liu, K; Deng, D; Zhang, C; Chen, L Discovery of Potent and Selective Receptor-Interacting Serine/Threonine Protein Kinase 2 (RIPK2) Inhibitors for the Treatment of Inflammatory Bowel Diseases (IBDs). J Med Chem 65:9312-9327 (2022) [PubMed] 
Target
Name:
Receptor-interacting serine/threonine-protein kinase 2
Synonyms:
CARDIAK | RICK | RIP2 | RIPK2 | RIPK2_HUMAN | Serine/threonine-protein kinase RIPK2 | Tyrosine-protein kinase RIPK2 | receptor-interacting serine/threonine-protein kinase 2
Type:
Protein
Mol. Mass.:
61201.30
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
540
Sequence:
MNGEAICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHIHTPLLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFGLSKWRMMSLSQSRSSKSAPEGGTIIYMPPENYEPGQKSRASIKHDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLKKTKLQSVSSAIHLCDKKKMELSLNIPVNHGPQEESCGSSQLHENSGSPETSRSLPAPQDNDFLSRKAQDCYFMKLHHCPGNHSWDSTISGSQRAAFCDHKTTPCSSAIINPLSTAGNSERLQPGIAQQWIQSKREDIVNQMTEACLNQSLDALLSRDLIMKEDYELVSTKPTRTSKVRQLLDTTDIQGEEFAKVIVQKLKDNKQMGLQPYPEILVVSRSPSLNLLQNKSM
  
Inhibitor
Name:
BDBM50597341
Synonyms:
CHEMBL5187454
Type:
Small organic molecule
Emp. Form.:
C19H21N5O2
Mol. Mass.:
351.4023
SMILES:
N[C@H]1CC[C@H](CC1)n1cc(-c2ccc3OCOc3c2)c2c(N)ncnc12 |r,wU:4.7,1.0,(2.52,-7.5,;2.12,-6.01,;.63,-5.61,;.23,-4.12,;1.32,-3.03,;2.81,-3.43,;3.21,-4.92,;.92,-1.55,;1.83,-.3,;.92,.95,;1.32,2.43,;2.82,2.83,;3.21,4.32,;2.12,5.4,;2.2,6.94,;.76,7.5,;-.21,6.3,;.63,5.01,;.23,3.52,;-.54,.47,;-1.87,1.24,;-1.87,2.78,;-3.21,.47,;-3.21,-1.07,;-1.87,-1.84,;-.54,-1.07,)|
Structure:
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