Reaction Details Report a problem with these data
Target
Heat shock 70 kDa protein 1A
Ligand
BDBM50617289
Substrate
n/a
Meas. Tech.
ChEMBL_2311420
Kd
>25000±n/a nM
Citation
 Ambrose, AJ; Sivinski, J; Zerio, CJ; Zhu, X; Godek, J; Kumirov, VK; Coma Brujas, T; Torra Garcia, J; Annadurai, A; Schmidlin, CJ; Werner, A; Shi, T; Zavareh, RB; Lairson, L; Zhang, DD; Chapman, E Discovery and Development of a Selective Inhibitor of the ER Resident Chaperone Grp78. J Med Chem 66:677-694 (2023) [PubMed] 
Target
Name:
Heat shock 70 kDa protein 1A
Synonyms:
HS71A_HUMAN | HSPA1A | HSP72 | HSPA1 | HSX70 | HSP70-1/HSP70-2 | HSP70.1 | Heat Shock 70kDa Protein 1 | Heat shock 70 kDa protein 1A/1B | Hsp70
Type:
Chaperone
Mol. Mass.:
70043.82
Organism:
Human
Description:
n/a
Residue:
641
Sequence:
MAKAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILMGDKSENVQDLLLLDVAPLSLGLETAGGVMTALIKRNSTIPTKQTQIFTTYSDNQPGVLIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILNVTATDKSTGKANKITITNDKGRLSKEEIERMVQEAEKYKAEDEVQRERVSAKNALESYAFNMKSAVEDEGLKGKISEADKKKVLDKCQEVISWLDANTLAEKDEFEHKRKELEQVCNPIISGLYQGAGGPGPGGFGAQGPKGGSGSGPTIEEVD
  
Inhibitor
Name:
BDBM50617289
Synonyms:
CHEMBL5431926
Type:
Small organic molecule
Emp. Form.:
C67H68N12O12S
Mol. Mass.:
1265.42
SMILES:
CC(C)[C@H](NC(=O)c1cc2cc(ccc2[nH]1)-n1nnc-2c1-c1ccccc1N(Cc1ccccc-21)C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)c1ccc(C2C3C=CC(=N)C=C3Oc3cc(N)ccc23)c(c1)C(O)=O)C(=O)Nc1nccs1 |r,c:71,75|
Structure:
Search PDB for entries with ligand similarity: