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Target
Endoplasmin
Ligand
BDBM50587121
Substrate
n/a
Meas. Tech.
ChEMBL_2170974 (CHEMBL5056108)
IC50
62627±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:
BDBM50587121
Synonyms:
CHEMBL5091953
Type:
Small organic molecule
Emp. Form.:
C18H25N3O2
Mol. Mass.:
315.41
SMILES:
CN(C)CC#Cc1ccc(N[C@H]2CC[C@H](O)CC2)c(c1)C(N)=O |r,wU:11.10,wD:14.14,(45.86,-40.76,;45.88,-39.22,;44.55,-38.44,;47.22,-38.46,;47.23,-36.92,;47.25,-35.39,;47.25,-33.85,;48.59,-33.07,;48.58,-31.52,;47.25,-30.76,;47.24,-29.22,;48.57,-28.45,;48.57,-26.91,;49.91,-26.14,;51.24,-26.91,;52.58,-26.14,;51.24,-28.45,;49.91,-29.22,;45.92,-31.53,;45.91,-33.08,;44.58,-30.76,;43.25,-31.53,;44.58,-29.22,)|
Structure:
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