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Target
Protein disulfide-isomerase
Ligand
BDBM50523127
Substrate
n/a
Meas. Tech.
ChEMBL_1888984 (CHEMBL4390738)
IC50
160±n/a nM
Citation
 Yang, S; Shergalis, A; Lu, D; Kyani, A; Liu, Z; Ljungman, M; Neamati, N Design, Synthesis, and Biological Evaluation of Novel Allosteric Protein Disulfide Isomerase Inhibitors. J Med Chem 62:3447-3474 (2019) [PubMed]  Article 
Target
Name:
Protein disulfide-isomerase
Synonyms:
Cellular thyroid hormone-binding protein | ERBA2L | P4HB | PDI | PDIA1 | PDIA1_HUMAN | PO4DB | Protein Disulfide-Isomerase (PDI)
Type:
Protein
Mol. Mass.:
57084.91
Organism:
Homo sapiens (Human)
Description:
P07237
Residue:
508
Sequence:
MLRRALLCLAVAALVRADAPEEEDHVLVLRKSNFAEALAAHKYLLVEFYAPWCGHCKALAPEYAKAAGKLKAEGSEIRLAKVDATEESDLAQQYGVRGYPTIKFFRNGDTASPKEYTAGREADDIVNWLKKRTGPAATTLPDGAAAESLVESSEVAVIGFFKDVESDSAKQFLQAAEAIDDIPFGITSNSDVFSKYQLDKDGVVLFKKFDEGRNNFEGEVTKENLLDFIKHNQLPLVIEFTEQTAPKIFGGEIKTHILLFLPKSVSDYDGKLSNFKTAAESFKGKILFIFIDSDHTDNQRILEFFGLKKEECPAVRLITLEEEMTKYKPESEELTAERITEFCHRFLEGKIKPHLMSQELPEDWDKQPVKVLVGKNFEDVAFDEKKNVFVEFYAPWCGHCKQLAPIWDKLGETYKDHENIVIAKMDSTANEVEAVKVHSFPTLKFFPASADRTVIDYNGERTLDGFKKFLESGGQDGAGDDDDLEDLEEAEEPDMEEDDDQKAVKDEL
  
Inhibitor
Name:
BDBM50523127
Synonyms:
CHEMBL4459949
Type:
Small organic molecule
Emp. Form.:
C26H32N2O3S
Mol. Mass.:
452.609
SMILES:
CCCCCN(CCCCC)S(=O)(=O)c1ccc(cc1)C(=O)\C=C\c1cccc(c1)C#N
Structure:
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