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Target
Epidermal growth factor receptor
Ligand
BDBM50518955
Substrate
n/a
Meas. Tech.
ChEMBL_1873760 (CHEMBL4375049)
IC50
82±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:
BDBM50518955
Synonyms:
CHEMBL4443413
Type:
Small organic molecule
Emp. Form.:
C33H38ClN7O2
Mol. Mass.:
600.154
SMILES:
CCC(=O)N1CC[C@H](C1)n1c2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2c(C)c(-c2ccccc2Cl)c1=O |r,wU:7.9,(60.12,-42.87,;59.21,-41.63,;59.83,-40.22,;61.36,-40.05,;58.92,-38.98,;57.38,-38.98,;56.9,-37.52,;58.14,-36.61,;59.39,-37.51,;58.13,-35.07,;56.8,-34.3,;55.47,-35.08,;54.14,-34.31,;52.81,-35.08,;52.81,-36.62,;54.15,-37.39,;54.16,-38.94,;52.82,-39.71,;52.82,-41.24,;51.48,-42.01,;51.48,-43.54,;52.81,-44.32,;52.8,-45.86,;54.14,-43.55,;54.15,-42.01,;51.48,-38.94,;50.15,-39.71,;51.49,-37.4,;54.13,-32.78,;55.45,-32,;56.8,-32.77,;58.12,-31.99,;58.11,-30.46,;59.45,-32.75,;60.78,-31.98,;62.12,-32.74,;63.45,-31.96,;63.44,-30.42,;62.09,-29.66,;60.77,-30.44,;59.42,-29.69,;59.46,-34.29,;60.8,-35.06,)|
Structure:
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