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Target
Epidermal growth factor receptor
Ligand
BDBM50518958
Substrate
n/a
Meas. Tech.
ChEMBL_1873759 (CHEMBL4375048)
IC50
>1000±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:
BDBM50518958
Synonyms:
CHEMBL4529308
Type:
Small organic molecule
Emp. Form.:
C34H40BrN7O2
Mol. Mass.:
658.631
SMILES:
CCC(=O)N1CCC[C@H](C1)n1c2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2c(C)c(-c2ccccc2Br)c1=O |r,wU:8.10,(83.93,-14.52,;82.6,-13.74,;82.6,-12.21,;83.93,-11.43,;81.26,-11.44,;79.93,-12.21,;78.6,-11.43,;78.59,-9.9,;79.93,-9.13,;81.26,-9.89,;79.93,-7.59,;78.6,-6.83,;77.27,-7.6,;75.93,-6.83,;74.6,-7.61,;74.61,-9.15,;75.94,-9.91,;75.95,-11.46,;74.61,-12.23,;74.61,-13.76,;73.27,-14.53,;73.27,-16.06,;74.6,-16.84,;74.59,-18.38,;75.94,-16.07,;75.94,-14.53,;73.28,-11.46,;71.94,-12.23,;73.28,-9.92,;75.92,-5.3,;77.25,-4.52,;78.59,-5.29,;79.91,-4.52,;79.9,-2.98,;81.24,-5.27,;82.57,-4.5,;83.91,-5.26,;85.24,-4.48,;85.23,-2.94,;83.88,-2.18,;82.56,-2.97,;81.22,-2.21,;81.26,-6.82,;82.59,-7.58,)|
Structure:
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