Reaction Details Report a problem with these data
Target
Ephrin type-A receptor 2
Ligand
BDBM50428225
Substrate
n/a
Meas. Tech.
ChEMBL_946427 (CHEMBL2339607)
IC50
1200±n/a nM
Citation
 Duggineni, S; Mitra, S; Lamberto, I; Han, X; Xu, Y; An, J; Pasquale, EB; Huang, Z Design and Synthesis of Potent Bivalent Peptide Agonists Targeting the EphA2 Receptor. ACS Med Chem Lett 4:344-8 (2013) [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:
BDBM50428225
Synonyms:
CHEMBL2337008
Type:
Small organic molecule
Emp. Form.:
C130H182N32O32S2
Mol. Mass.:
2769.161
SMILES:
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:22.24,4.4,62.65,173.181,185.194,137.145,115.125,78.82,147.154,159.167,wD:8.20,29.31,34.35,49.53,57.61,69.72,123.141,110.116,98.112,91.94,82.86,74.78,(43.15,-44.99,;44.62,-45.41,;45.73,-44.34,;45,-46.91,;46.48,-47.33,;46.86,-48.82,;45.75,-49.89,;44.27,-49.48,;46.05,-51.4,;47.51,-51.9,;48.67,-50.89,;48.53,-49.35,;49.95,-48.74,;50.96,-49.9,;52.5,-49.92,;53.25,-51.27,;52.47,-52.59,;50.92,-52.57,;50.18,-51.23,;44.95,-52.48,;45.34,-53.97,;46.81,-54.39,;44.23,-55.04,;44.61,-56.54,;42.74,-54.63,;42.37,-53.13,;47.59,-46.25,;49.07,-46.67,;47.21,-44.76,;48.32,-43.68,;49.79,-44.11,;47.93,-42.19,;46.46,-41.77,;49.04,-41.12,;48.66,-39.62,;49.77,-38.55,;51.25,-38.97,;51.63,-40.46,;53.11,-40.88,;54.21,-39.81,;55.69,-40.22,;53.83,-38.31,;52.35,-37.9,;47.18,-39.21,;46.08,-40.28,;46.8,-37.71,;47.79,-36.53,;46.97,-35.23,;45.48,-35.6,;45.37,-37.14,;44.07,-37.96,;44.05,-39.5,;42.75,-37.17,;41.4,-37.93,;40.08,-37.14,;40.1,-35.59,;38.74,-37.88,;37.41,-37.1,;37.43,-35.56,;36.07,-37.85,;36.05,-39.39,;34.75,-37.06,;33.4,-37.82,;33.38,-39.35,;34.7,-40.14,;32.03,-40.11,;32.08,-37.03,;32.1,-35.48,;30.74,-37.77,;29.41,-36.99,;29.43,-35.45,;30.78,-34.7,;30.8,-33.16,;32.14,-32.39,;32.15,-30.86,;30.82,-30.08,;29.48,-30.83,;29.47,-32.38,;28.16,-30.05,;26.82,-30.81,;25.49,-30.03,;25.5,-28.49,;24.15,-30.79,;24.14,-32.33,;22.82,-30.01,;21.48,-30.77,;21.47,-32.31,;20.16,-29.99,;18.81,-30.75,;17.49,-29.97,;17.5,-28.42,;16.18,-30.8,;16.09,-32.34,;14.6,-32.72,;13.77,-31.42,;14.75,-30.24,;14.37,-28.74,;15.47,-27.66,;12.88,-28.33,;11.78,-29.41,;10.3,-29.01,;9.91,-27.51,;8.43,-27.1,;7.33,-28.18,;5.85,-27.77,;7.72,-29.67,;9.2,-30.09,;12.5,-26.84,;13.6,-25.75,;15.08,-26.17,;13.21,-24.27,;11.73,-23.85,;14.31,-23.18,;13.92,-21.7,;12.44,-21.28,;15.02,-20.62,;16.51,-21.03,;16.89,-22.52,;18.37,-22.93,;15.79,-23.6,;14.64,-19.12,;15.74,-18.04,;17.22,-18.45,;15.43,-16.54,;13.97,-16.04,;12.81,-17.06,;12.96,-18.6,;11.54,-19.22,;10.53,-18.06,;8.99,-18.05,;8.23,-16.71,;9.01,-15.38,;10.55,-15.39,;11.31,-16.73,;16.52,-15.45,;16.13,-13.97,;14.65,-13.55,;17.24,-12.88,;16.85,-11.39,;18.73,-13.29,;19.11,-14.78,;28.17,-28.52,;26.84,-27.73,;29.51,-27.75,;33.49,-30.1,;33.5,-28.56,;34.82,-30.88,;36.16,-30.12,;36.17,-28.58,;37.51,-27.82,;37.52,-26.28,;38.86,-25.52,;40.19,-26.3,;41.53,-25.55,;40.18,-27.85,;38.84,-28.6,;37.48,-30.9,;37.47,-32.44,;38.83,-30.14,;40.15,-30.92,;41.49,-30.16,;42.82,-30.94,;44.16,-30.18,;45.49,-30.96,;46.83,-30.2,;48.16,-30.98,;46.84,-28.66,;40.14,-32.47,;38.8,-33.23,;41.46,-33.25,;28.07,-37.74,;28.05,-39.28,;26.74,-36.95,;25.4,-37.7,;25.38,-39.24,;24.03,-40,;24.01,-41.53,;22.67,-42.29,;21.34,-41.5,;20,-42.24,;21.37,-39.95,;22.71,-39.21,;24.08,-36.91,;24.1,-35.37,;22.73,-37.66,;21.41,-36.88,;20.06,-37.63,;18.74,-36.84,;17.4,-37.6,;16.07,-36.81,;14.73,-37.56,;13.41,-36.77,;14.71,-39.1,;21.43,-35.33,;20.11,-34.54,;22.78,-34.58,)|
Structure:
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