Reaction Details Report a problem with these data
Target
Heat shock protein 75 kDa, mitochondrial
Ligand
BDBM50003880
Substrate
n/a
Meas. Tech.
ChEMBL_1336951 (CHEMBL3242259)
Ki
>10000±n/a nM
Citation
 Ernst, JT; Neubert, T; Liu, M; Sperry, S; Zuccola, H; Turnbull, A; Fleck, B; Kargo, W; Woody, L; Chiang, P; Tran, D; Chen, W; Snyder, P; Alcacio, T; Nezami, A; Reynolds, J; Alvi, K; Goulet, L; Stamos, D Identification of novel HSP90a/ß isoform selective inhibitors using structure-based drug design. demonstration of potential utility in treating CNS disorders such as Huntington's disease. J Med Chem 57:3382-400 (2014) [PubMed]  Article 
Target
Name:
Heat shock protein 75 kDa, mitochondrial
Synonyms:
HSP75 | TRAP1 | TRAP1_HUMAN
Type:
PROTEIN
Mol. Mass.:
80120.13
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1478164
Residue:
704
Sequence:
MARELRALLLWGRRLRPLLRAPALAAVPGGKPILCPRRTTAQLGPRRNPAWSLQAGRLFSTQTAEDKEEPLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELISNASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELVSNLGTIARSGSKAFLDALQNQAEASSKIIGQFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGVRTGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQAIWMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPDMKPSMFDVSRELGSSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIAKLLRYESSALPSGQLTSLSEYASRMRAGTRNIYYLCAPNRHLAEHSPYYEAMKKKDTEVLFCFEQFDELTLLHLREFDKKKLISVETDIVVDHYKEEKFEDRSPAAECLSEKETEELMAWMRNVLGSRVTNVKVTLRLDTHPAMVTVLEMGAARHFLRMQQLAKTQEERAQLLQPTLEINPRHALIKKLNQLRASEPGLAQLLVDQIYENAMIAAGLVDDPRAMVGRLNELLVKALERH
  
Inhibitor
Name:
BDBM50003880
Synonyms:
CHEMBL3235363
Type:
Small organic molecule
Emp. Form.:
C27H28N2O3
Mol. Mass.:
428.5228
SMILES:
COc1ccc(cc1)-c1cc(cc2CCNC(=O)c12)-n1cc(C)c2c1CC(C)(C)CC2=O
Structure:
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