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Target
Heat shock protein HSP 90-beta
Ligand
BDBM50557187
Substrate
n/a
Meas. Tech.
ChEMBL_2058205 (CHEMBL4713206)
IC50
101±n/a nM
Citation
 Mishra, SJ; Liu, W; Beebe, K; Banerjee, M; Kent, CN; Munthali, V; Koren, J; Taylor, JA; Neckers, LM; Holzbeierlein, J; Blagg, BSJ The Development of Hsp90?-Selective Inhibitors to Overcome Detriments Associated with  J Med Chem 64:1545-1557 (2021) [PubMed]  Article
Target
Name:
Heat shock protein HSP 90-beta
Synonyms:
HS90B_HUMAN | HSP 84 | HSP 90 | HSP90AB1 | HSP90B | HSPC2 | HSPCB | Heat Shock Protein 90 (Hsp90) | Heat shock protein HSP 90 (Hsp90)
Type:
Molecular Chaperone
Mol. Mass.:
83229.45
Organism:
Homo sapiens (Human)
Description:
P08238
Residue:
724
Sequence:
MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLTDPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEEDKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRVFIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELAEDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQKSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEGLELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTANMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFETALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRMEEVD
  
Inhibitor
Name:
BDBM50557187
Synonyms:
CHEMBL4763549
Type:
Small organic molecule
Emp. Form.:
C26H32N4O3
Mol. Mass.:
448.5573
SMILES:
Cc1nn(c2CC(C)(C)CC(=O)c12)-c1cc(N[C@H]2CC[C@H](O)CC2)c2c(cc(C)[nH]c2=O)c1 |r,wU:17.18,wD:20.22,(31.45,-3.22,;32.35,-4.47,;31.88,-5.94,;33.12,-6.84,;34.37,-5.94,;35.88,-6.27,;36.93,-5.13,;38.07,-6.16,;38.39,-4.66,;36.45,-3.65,;34.93,-3.32,;34.46,-1.85,;33.9,-4.47,;33.13,-8.38,;31.8,-9.16,;31.81,-10.69,;30.47,-11.45,;29.13,-10.69,;27.8,-11.45,;26.48,-10.69,;26.48,-9.15,;25.14,-8.38,;27.8,-8.37,;29.13,-9.15,;33.14,-11.46,;34.46,-10.7,;35.78,-11.48,;35.77,-13.01,;37.1,-13.8,;34.44,-13.77,;33.13,-13,;31.8,-13.77,;34.47,-9.16,)|
Structure:
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