Reaction Details Report a problem with these data
Target
Ephrin type-A receptor 2
Ligand
BDBM50588615
Substrate
n/a
Meas. Tech.
ChEMBL_2187820 (CHEMBL5099902)
IC50
27±n/a nM
Citation
 Baggio, C; Udompholkul, P; Gambini, L; Pellecchia, M Targefrin: A Potent Agent Targeting the Ligand Binding Domain of EphA2. J Med Chem 65:15443-15456 (2022) [PubMed] 
Target
Name:
Ephrin type-A receptor 2
Synonyms:
ECK | EPHA2 | EPHA2_HUMAN | Ephrin receptor | Epithelial cell kinase | Tyrosine-protein kinase receptor ECK
Type:
PROTEIN
Mol. Mass.:
108260.70
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1505248
Residue:
976
Sequence:
MELQAARACFALLWGCALAAAAAAQGKEVVLLDFAAAGGELGWLTHPYGKGWDLMQNIMNDMPIYMYSVCNVMSGDQDNWLRTNWVYRGEAERIFIELKFTVRDCNSFPGGASSCKETFNLYYAESDLDYGTNFQKRLFTKIDTIAPDEITVSSDFEARHVKLNVEERSVGPLTRKGFYLAFQDIGACVALLSVRVYYKKCPELLQGLAHFPETIAGSDAPSLATVAGTCVDHAVVPPGGEEPRMHCAVDGEWLVPIGQCLCQAGYEKVEDACQACSPGFFKFEASESPCLECPEHTLPSPEGATSCECEEGFFRAPQDPASMPCTRPPSAPHYLTAVGMGAKVELRWTPPQDSGGREDIVYSVTCEQCWPESGECGPCEASVRYSEPPHGLTRTSVTVSDLEPHMNYTFTVEARNGVSGLVTSRSFRTASVSINQTEPPKVRLEGRSTTSLSVSWSIPPPQQSRVWKYEVTYRKKGDSNSYNVRRTEGFSVTLDDLAPDTTYLVQVQALTQEGQGAGSKVHEFQTLSPEGSGNLAVIGGVAVGVVLLLVLAGVGFFIHRRRKNQRARQSPEDVYFSKSEQLKPLKTYVDPHTYEDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSGSEGVPFRTVSEWLESIKMQQYTEHFMAAGYTAIEKVVQMTNDDIKRIGVRLPGHQKRIAYSLLGLKDQVNTVGIPI
  
Inhibitor
Name:
BDBM50588615
Synonyms:
CHEMBL5203641
Type:
Small organic molecule
Emp. Form.:
C247H328F6N48O51
Mol. Mass.:
4899.5286
SMILES:
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](OC(=O)CCCCCn1cc(CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)-c2ccccc2C(F)(F)F)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)CN2CCNCC2)C2CCCCC2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)-c2ccccc2C(F)(F)F)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)CN2CCNCC2)C2CCCCC2)C(N)=O)nn1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,c:14|
Structure:
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