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Target
Protein disulfide-isomerase
Ligand
BDBM41972
Substrate
n/a
Meas. Tech.
ChEMBL_2074276 (CHEMBL4729810)
IC50
<200±n/a nM
Citation
 Shergalis, A; Xue, D; Gharbia, FZ; Driks, H; Shrestha, B; Tanweer, A; Cromer, K; Ljungman, M; Neamati, N Characterization of Aminobenzylphenols as Protein Disulfide Isomerase Inhibitors in Glioblastoma Cell Lines. J Med Chem 63:10263-10286 (2020) [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:
BDBM41972
Synonyms:
6-[(4-fluorophenyl)-(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol | 6-[(4-fluorophenyl)-pyrrolidin-1-yl-methyl]-1,3-benzodioxol-5-ol | 6-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol | 6-[(4-fluorophenyl)-pyrrolidino-methyl]sesamol | cid_340204
Type:
Small organic molecule
Emp. Form.:
C18H18FNO3
Mol. Mass.:
315.3388
SMILES:
Oc1cc2OCOc2cc1C(N1CCCC1)c1ccc(F)cc1
Structure:
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