Reaction Details Report a problem with these data
Target
Ephrin type-A receptor 2
Ligand
BDBM50468253
Substrate
n/a
Meas. Tech.
ChEMBL_1798947 (CHEMBL4271239)
Kd
4000±n/a nM
Citation
 Lodola, A; Giorgio, C; Incerti, M; Zanotti, I; Tognolini, M Targeting Eph/ephrin system in cancer therapy. Eur J Med Chem 142:152-162 (2017) [PubMed]  Article 
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:
BDBM50468253
Synonyms:
CHEMBL4283329
Type:
Small organic molecule
Emp. Form.:
C126H163ClFN17O41
Mol. Mass.:
2626.183
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)COCC(=O)OCCCCCn1cc(CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCO)NC(=O)[C@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)COc2ccc(F)c(Cl)c2)C(C)C)C(O)=O)nn1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:9.9,19.19,5.5,3.3,124.129,110.116,99.103,143.151,78.83,74.78,wD:172.182,21.21,17.47,33.39,46.51,31.33,1.0,148.156,131.147,116.122,106.172,91.100,84.92,c:14,(86.07,-42.92,;84.56,-42.94,;85.32,-41.6,;84.53,-40.26,;86.07,-40.23,;82.99,-40.27,;81.53,-40.68,;83.75,-38.94,;85.29,-38.92,;82.98,-37.61,;83.71,-36.27,;82.93,-34.95,;81.39,-34.97,;83.69,-33.61,;79.94,-37.62,;78.4,-37.63,;77.64,-36.29,;77.62,-38.96,;78.39,-40.29,;79.92,-40.29,;79.16,-41.63,;80.69,-41.62,;79.93,-42.96,;78.38,-42.95,;77.63,-41.63,;77.63,-44.28,;78.4,-45.6,;77.64,-46.94,;76.08,-46.94,;75.31,-45.61,;76.09,-44.29,;82.23,-41.61,;83.76,-41.6,;83,-42.94,;83.01,-44.49,;84.54,-44.48,;81.52,-43.33,;80.76,-44.67,;81.53,-46.01,;79.2,-44.67,;80.7,-38.96,;82.02,-38.16,;82.04,-39.73,;76.09,-38.95,;75.32,-37.62,;76.1,-36.3,;73.79,-37.62,;73.01,-38.94,;73.77,-40.28,;75.31,-40.3,;72.99,-41.61,;71.45,-41.6,;70.67,-42.92,;69.13,-42.91,;68.37,-41.57,;68.35,-44.23,;66.82,-44.23,;66.05,-42.9,;64.51,-42.9,;63.74,-41.57,;62.2,-41.57,;61.43,-40.24,;61.92,-38.78,;60.68,-37.86,;60.7,-36.32,;59.38,-35.54,;58.03,-36.29,;56.71,-35.5,;56.73,-33.97,;55.37,-36.26,;55.38,-37.81,;54.05,-38.59,;54.06,-40.13,;52.73,-40.92,;52.75,-42.46,;51.41,-43.25,;50.07,-42.48,;50.06,-40.92,;48.73,-43.26,;47.37,-42.49,;47.37,-40.94,;48.73,-44.82,;47.39,-45.6,;46.04,-44.83,;47.4,-47.15,;48.75,-47.93,;48.75,-49.48,;50.11,-50.25,;46.05,-47.94,;44.71,-47.17,;44.7,-45.61,;43.36,-47.95,;43.37,-49.51,;44.72,-50.28,;44.73,-51.83,;46.07,-52.6,;42.01,-47.18,;40.67,-47.96,;40.68,-49.51,;39.33,-47.2,;38.76,-45.8,;37.25,-45.91,;36.89,-47.38,;38.18,-48.17,;38.19,-49.73,;39.54,-50.49,;36.85,-50.5,;35.51,-49.73,;34.17,-50.51,;34.18,-52.06,;32.83,-49.74,;32.82,-48.2,;34.16,-47.41,;31.49,-50.52,;30.15,-49.75,;30.14,-48.2,;28.8,-50.52,;28.81,-52.08,;30.16,-52.85,;31.49,-52.06,;30.17,-54.4,;27.46,-49.75,;26.13,-50.53,;26.14,-52.09,;24.75,-49.85,;24.25,-48.41,;22.73,-48.44,;22.29,-49.89,;23.53,-50.76,;23.47,-52.3,;24.79,-53.14,;22.13,-53.07,;22.13,-54.62,;23.47,-55.39,;24.81,-54.61,;26.14,-55.39,;26.14,-56.93,;27.48,-57.71,;24.81,-57.71,;23.47,-56.94,;20.8,-52.3,;19.46,-53.08,;19.46,-54.62,;18.12,-52.3,;18.12,-50.75,;16.78,-53.08,;15.44,-52.31,;15.45,-50.76,;14.11,-53.08,;14.11,-54.63,;12.77,-55.4,;12.77,-52.31,;11.43,-53.08,;11.43,-54.62,;10.09,-52.32,;8.76,-53.09,;7.43,-52.32,;6.11,-53.1,;4.77,-52.34,;4.76,-50.79,;3.43,-50.03,;6.1,-50.02,;6.09,-48.48,;7.43,-50.78,;36.85,-52.05,;35.52,-52.82,;38.21,-52.82,;54.09,-43.22,;55.42,-42.44,;54.1,-44.77,;59.43,-38.75,;59.89,-40.22,;73.03,-36.27,;73.79,-34.95,;73.04,-33.62,;71.48,-33.62,;73.79,-32.3,;75.34,-32.3,;76.11,-30.96,;75.33,-29.64,;73.8,-29.64,;73.02,-30.97,;71.5,-36.28,;70.73,-37.62,;69.18,-37.61,;68.42,-36.27,;69.19,-34.95,;70.73,-34.95,)|
Structure:
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