Reaction Details Report a problem with these data
Target
Epidermal growth factor receptor
Ligand
BDBM50518956
Substrate
n/a
Meas. Tech.
ChEMBL_1873760 (CHEMBL4375049)
IC50
207±n/a nM
Citation
 Shen, J; Zhang, T; Zhu, SJ; Sun, M; Tong, L; Lai, M; Zhang, R; Xu, W; Wu, R; Ding, J; Yun, CH; Xie, H; Lu, X; Ding, K Structure-Based Design of 5-Methylpyrimidopyridone Derivatives as New Wild-Type Sparing Inhibitors of the Epidermal Growth Factor Receptor Triple Mutant (EGFR J Med Chem 62:7302-7308 (2019) [PubMed]  Article 
Target
Name:
Epidermal growth factor receptor
Synonyms:
EGF Receptor Substrate | EGFR | EGFR_HUMAN | ERBB | ERBB1 | Epidermal Growth Factor Receptor Tyrosine Kinase | Epidermal Growth Factor Receptor erbB-1 | Epidermal Growth Factor Receptor, ErbB-1 | Epidermal growth factor receptor (EGFR) | Epidermal growth factor receptor (HER1) | HER1 | Protein-Tyrosine Kinase Erbb-1 | Proto-oncogene c-ErbB-1 | Receptor tyrosine-protein kinase ErbB-1 | Tyrosine-Protein Kinase ErbB-1
Type:
Receptor Kinase Domain
Mol. Mass.:
134279.59
Organism:
Homo sapiens (Human)
Description:
P00533
Residue:
1210
Sequence:
MRPSGTAGAALLALLAALCPASRALEEKKVCQGTSNKLTQLGTFEDHFLSLQRMFNNCEVVLGNLEITYVQRNYDLSFLKTIQEVAGYVLIALNTVERIPLENLQIIRGNMYYENSYALAVLSNYDANKTGLKELPMRNLQEILHGAVRFSNNPALCNVESIQWRDIVSSDFLSNMSMDFQNHLGSCQKCDPSCPNGSCWGAGEENCQKLTKIICAQQCSGRCRGKSPSDCCHNQCAAGCTGPRESDCLVCRKFRDEATCKDTCPPLMLYNPTTYQMDVNPEGKYSFGATCVKKCPRNYVVTDHGSCVRACGADSYEMEEDGVRKCKKCEGPCRKVCNGIGIGEFKDSLSINATNIKHFKNCTSISGDLHILPVAFRGDSFTHTPPLDPQELDILKTVKEITGFLLIQAWPENRTDLHAFENLEIIRGRTKQHGQFSLAVVSLNITSLGLRSLKEISDGDVIISGNKNLCYANTINWKKLFGTSGQKTKIISNRGENSCKATGQVCHALCSPEGCWGPEPRDCVSCRNVSRGRECVDKCNLLEGEPREFVENSECIQCHPECLPQAMNITCTGRGPDNCIQCAHYIDGPHCVKTCPAGVMGENNTLVWKYADAGHVCHLCHPNCTYGCTGPGLEGCPTNGPKIPSIATGMVGALLLLLVVALGIGLFMRRRHIVRKRTLRRLLQERELVEPLTPSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDADEYLIPQQGFFSSPSTSRTPLLSSLSATSNNSTVACIDRNGLQSCPIKEDSFLQRYSSDPTGALTEDSIDDTFLPVPEYINQSVPKRPAGSVQNPVYHNQPLNPAPSRDPHYQDPHSTAVGNPEYLNTVQPTCVNSTFDSPAHWAQKGSHQISLDNPDYQQDFFPKEAKPNGIFKGSTAENAEYLRVAPQSSEFIGA
  
Inhibitor
Name:
BDBM50518956
Synonyms:
CHEMBL4462965
Type:
Small organic molecule
Emp. Form.:
C34H39ClFN7O2
Mol. Mass.:
632.171
SMILES:
CCC(=O)N1CCC[C@H](C1)n1c2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2c(C)c(-c2cc(F)ccc2Cl)c1=O |r,wU:8.10,(83.04,-40.62,;81.71,-39.85,;81.71,-38.31,;83.04,-37.54,;80.38,-37.54,;79.04,-38.32,;77.71,-37.54,;77.71,-36.01,;79.05,-35.24,;80.38,-36,;79.04,-33.7,;77.71,-32.94,;76.38,-33.71,;75.05,-32.94,;73.72,-33.72,;73.72,-35.26,;75.06,-36.02,;75.06,-37.57,;73.72,-38.34,;73.73,-39.87,;72.39,-40.64,;72.38,-42.17,;73.71,-42.95,;73.71,-44.49,;75.05,-42.18,;75.06,-40.64,;72.39,-37.57,;71.06,-38.34,;72.39,-36.03,;75.04,-31.41,;76.36,-30.63,;77.71,-31.4,;79.03,-30.63,;79.02,-29.09,;80.36,-31.38,;81.69,-30.61,;83.03,-31.37,;84.35,-30.59,;85.69,-31.35,;84.34,-29.05,;82.99,-28.29,;81.67,-29.08,;80.33,-28.32,;80.37,-32.92,;81.71,-33.69,)|
Structure:
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