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Target
Endoplasmin
Ligand
BDBM50587119
Substrate
n/a
Meas. Tech.
ChEMBL_2170974 (CHEMBL5056108)
IC50
100±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:
BDBM50587119
Synonyms:
CHEMBL5089044
Type:
Small organic molecule
Emp. Form.:
C20H26N2O2
Mol. Mass.:
326.4326
SMILES:
NC(=O)c1cc(ccc1N[C@H]1CC[C@H](O)CC1)C#CC1CCCC1 |r,wU:10.10,wD:13.14,(17.3,-30.54,;18.63,-29.77,;18.63,-28.23,;19.96,-30.54,;19.96,-32.09,;21.29,-32.86,;22.63,-32.09,;22.63,-30.54,;21.29,-29.77,;21.29,-28.23,;22.62,-27.46,;22.61,-25.92,;23.95,-25.15,;25.29,-25.92,;26.62,-25.15,;25.29,-27.46,;23.96,-28.23,;21.29,-34.4,;21.28,-35.93,;21.26,-37.47,;20.02,-38.37,;20.48,-39.84,;22.02,-39.86,;22.51,-38.4,)|
Structure:
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