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Target
Endoplasmin
Ligand
BDBM50587115
Substrate
n/a
Meas. Tech.
ChEMBL_2170976 (CHEMBL5056110)
KOFF
0.0284 s-1
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:
BDBM50587115
Synonyms:
CHEMBL5093243
Type:
Small organic molecule
Emp. Form.:
C19H26N2O2
Mol. Mass.:
314.4219
SMILES:
CCCCC#Cc1ccc(N[C@H]2CC[C@H](O)CC2)c(c1)C(N)=O |r,wU:11.10,wD:14.14,(47.16,-21.25,;45.83,-20.47,;45.85,-18.93,;44.52,-18.15,;44.53,-16.61,;44.55,-15.07,;44.55,-13.53,;45.89,-12.76,;45.88,-11.21,;44.55,-10.44,;44.54,-8.9,;45.87,-8.13,;45.87,-6.6,;47.21,-5.83,;48.54,-6.6,;49.88,-5.83,;48.54,-8.14,;47.21,-8.9,;43.22,-11.22,;43.22,-12.76,;41.88,-10.45,;40.55,-11.22,;41.88,-8.91,)|
Structure:
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