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Target
Endoplasmin
Ligand
BDBM50587117
Substrate
n/a
Meas. Tech.
ChEMBL_2170974 (CHEMBL5056108)
IC50
519±n/a nM
Citation
 Xu, S; Guo, A; Chen, NN; Dai, W; Yang, HA; Xie, W; Wang, M; You, QD; Xu, XL Design and synthesis of Grp94 selective inhibitors based on Phe199 induced fit mechanism and their anti-inflammatory effects. Eur J Med Chem 223:0 (2021) [PubMed]  Article 
Target
Name:
Endoplasmin
Synonyms:
ENPL_CANLF | GRP94 | HSP90B1 | Heat shock protein 90 beta | TRA1
Type:
PROTEIN
Mol. Mass.:
92464.42
Organism:
Canis familiaris
Description:
ChEMBL_1478277
Residue:
804
Sequence:
MRALWVLGLCCVLLTFGSVRADDEVDVDGTVEEDLGKSREGSRTDDEVVQREEEAIQLDGLNASQIRELREKSEKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSEFLNKMTEAQEDGQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTETVEEPMEEEEAAKEEKEDSDDEAAVEEEEEEKKPKTKKVEKTVWDWELMNDIKPIWQRPSKEVEDDEYKAFYKSFSKESDDPMAYIHFTAEGEVTFKSILFVPTSAPRGLFDEYGSKKSDYIKLYVRRVFITDDFHDMMPKYLNFVKGVVDSDDLPLNVSRETLQQHKLLKVIRKKLVRKTLDMIKKIADEKYNDTFWKEFGTNIKLGVIEDHSNRTRLAKLLRFQSSHHPSDITSLDQYVERMKEKQDKIYFMAGSSRKEAESSPFVERLLKKGYEVIYLTEPVDEYCIQALPEFDGKRFQNVAKEGVKFDESEKTKESREAIEKEFEPLLNWMKDKALKDKIEKAVVSQRLTESPCALVASQYGWSGNMERIMKAQAYQTGKDISTNYYASQKKTFEINPRHPLIKDMLRRVKEDEDDKTVSDLAVVLFETATLRSGYLLPDTKAYGDRIERMLRLSLNIDPDAKVEEEPEEEPEETTEDTTEDTEQDDEEEMDAGTDDEEQETVKKSTAEKDEL
  
Inhibitor
Name:
BDBM50587117
Synonyms:
CHEMBL5087889
Type:
Small organic molecule
Emp. Form.:
C20H28N2O2
Mol. Mass.:
328.4485
SMILES:
CC(C)CCC#Cc1ccc(N[C@H]2CC[C@H](O)CC2)c(c1)C(N)=O |r,wU:12.11,wD:15.15,(74.28,-19.33,;72.96,-18.55,;71.62,-19.3,;72.97,-17.01,;71.65,-16.22,;71.66,-14.68,;71.68,-13.15,;71.68,-11.61,;73.01,-10.84,;73.01,-9.29,;71.67,-8.52,;71.67,-6.98,;73,-6.21,;72.99,-4.68,;74.33,-3.9,;75.67,-4.67,;77,-3.91,;75.67,-6.22,;74.34,-6.98,;70.34,-9.29,;70.34,-10.84,;69.01,-8.52,;67.68,-9.29,;69.01,-6.98,)|
Structure:
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