Reaction Details Report a problem with these data
Target
Endoplasmin
Ligand
BDBM50180302
Substrate
n/a
Meas. Tech.
ChEMBL_2116000 (CHEMBL4824941)
IC50
132±n/a nM
Citation
 Yang, S; Yoon, NG; Kim, D; Park, E; Kim, SY; Lee, JH; Lee, C; Kang, BH; Kang, S Design and Synthesis of TRAP1 Selective Inhibitors: H-Bonding with Asn171 Residue in TRAP1 Increases Paralog Selectivity. ACS Med Chem Lett 12:1173-1180 (2021) [PubMed]  Article 
Target
Name:
Endoplasmin
Synonyms:
94 kDa glucose-regulated protein | ENPL_HUMAN | GRP-94 | GRP94 | Glucose regulated protein 94kDa (Grp94) | HSP90B1 | Heat shock protein 90 kDa beta member 1 | TRA1 | Tumor rejection antigen 1 | gp96 homolog
Type:
Protein
Mol. Mass.:
92417.36
Organism:
Homo sapiens (Human)
Description:
P14625
Residue:
803
Sequence:
MRALWVLGLCCVLLTFGSVRADDEVDVDGTVEEDLGKSREGSRTDDEVVQREEEAIQLDGLNASQIRELREKSEKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALSGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSEFLNKMTEAQEDGQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTETVEEPMEEEEAAKEEKEESDDEAAVEEEEEEKKPKTKKVEKTVWDWELMNDIKPIWQRPSKEVEEDEYKAFYKSFSKESDDPMAYIHFTAEGEVTFKSILFVPTSAPRGLFDEYGSKKSDYIKLYVRRVFITDDFHDMMPKYLNFVKGVVDSDDLPLNVSRETLQQHKLLKVIRKKLVRKTLDMIKKIADDKYNDTFWKEFGTNIKLGVIEDHSNRTRLAKLLRFQSSHHPTDITSLDQYVERMKEKQDKIYFMAGSSRKEAESSPFVERLLKKGYEVIYLTEPVDEYCIQALPEFDGKRFQNVAKEGVKFDESEKTKESREAVEKEFEPLLNWMKDKALKDKIEKAVVSQRLTESPCALVASQYGWSGNMERIMKAQAYQTGKDISTNYYASQKKTFEINPRHPLIRDMLRRIKEDEDDKTVLDLAVVLFETATLRSGYLLPDTKAYGDRIERMLRLSLNIDPDAKVEEEPEEEPEETAEDTTEDTEQDEDEEMDVGTDEEEETAKESTAEKDEL
  
Inhibitor
Name:
BDBM50180302
Synonyms:
8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine | 8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine | 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE | CHEMBL200102 | US10336757, Compound PU-H71 | US10676476, Example 9
Type:
Small organic molecule
Emp. Form.:
C18H21IN6O2S
Mol. Mass.:
512.368
SMILES:
CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Structure:
Search PDB for entries with ligand similarity: