Reaction Details Report a problem with these data
Target
Protein disulfide-isomerase
Ligand
BDBM50600404
Substrate
n/a
Meas. Tech.
ChEMBL_2234112 (CHEMBL5147884)
Ki
309200±n/a nM
Citation
 Liang, C; Cai, M; Xu, Y; Fu, W; Wu, J; Liu, Y; Liao, X; Ning, J; Li, J; Huang, M; Yuan, C Identification of Antithrombotic Natural Products Targeting the Major Substrate Binding Pocket of Protein Disulfide Isomerase. J Nat Prod 85:1332-1339 (2022) [PubMed] 
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:
BDBM50600404
Synonyms:
CHEMBL5201508
Type:
Small organic molecule
Emp. Form.:
C10H10O4
Mol. Mass.:
194.184
SMILES:
COc1cc(C=O)ccc1OC(C)=O
Structure:
Search PDB for entries with ligand similarity: