Reaction Details Report a problem with these data
Target
Transitional endoplasmic reticulum ATPase
Ligand
BDBM50040551
Substrate
n/a
Meas. Tech.
ChEMBL_1443970 (CHEMBL3375358)
IC50
27±n/a nM
Citation
 Cervi, G; Magnaghi, P; Asa, D; Avanzi, N; Badari, A; Borghi, D; Caruso, M; Cirla, A; Cozzi, L; Felder, E; Galvani, A; Gasparri, F; Lomolino, A; Magnuson, S; Malgesini, B; Motto, I; Pasi, M; Rizzi, S; Salom, B; Sorrentino, G; Troiani, S; Valsasina, B; O'Brien, T; Isacchi, A; Donati, D; D'Alessio, R Discovery of 2-(cyclohexylmethylamino)pyrimidines as a new class of reversible valosine containing protein inhibitors. J Med Chem 57:10443-54 (2014) [PubMed]  Article 
Target
Name:
Transitional endoplasmic reticulum ATPase
Synonyms:
TERA_HUMAN | Transitional endoplasmic reticulum ATPase | VCP | Valosin containing protein, p97 subunit | Valosin-containing protein
Type:
Enzyme
Mol. Mass.:
89300.63
Organism:
Homo sapiens (Human)
Description:
P55072
Residue:
806
Sequence:
MASGADSKGDDLSTAILKQKNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSIDPALRRFGRFDREVDIGIPDATGRLEILQIHTKNMKLADDVDLEQVANETHGHVGADLAALCSEAALQAIRKKMDLIDLEDETIDAEVMNSLAVTMDDFRWALSQSNPSALRETVVEVPQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFGMTPSKGVLFYGPPGCGKTLLAKAIANECQANFISIKGPELLTMWFGESEANVREIFDKARQAAPCVLFFDELDSIAKARGGNIGDGGGAADRVINQILTEMDGMSTKKNVFIIGATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAILKANLRKSPVAKDVDLEFLAKMTNGFSGADLTEICQRACKLAIRESIESEIRRERERQTNPSAMEVEEDDPVPEIRRDHFEEAMRFARRSVSDNDIRKYEMFAQTLQQSRGFGSFRFPSGNQGGAGPSQGSGGGTGGSVYTEDNDDDLYG
  
Inhibitor
Name:
BDBM50040551
Synonyms:
CHEMBL3361184
Type:
Small organic molecule
Emp. Form.:
C25H28N4O2
Mol. Mass.:
416.5154
SMILES:
OC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(37.31,-57.24,;35.98,-58.01,;35.98,-59.55,;34.65,-57.24,;33.31,-58.01,;31.98,-57.24,;31.98,-55.7,;30.64,-54.93,;30.64,-53.39,;29.31,-52.62,;27.98,-53.39,;26.64,-52.62,;25.31,-53.39,;25.31,-54.93,;23.97,-55.7,;23.97,-57.24,;22.64,-58.01,;21.31,-57.24,;21.31,-55.7,;22.64,-54.93,;26.64,-51.08,;27.98,-50.31,;29.31,-51.08,;27.98,-48.77,;26.64,-48,;26.64,-46.46,;27.98,-45.69,;29.31,-46.46,;29.31,-48,;33.31,-54.93,;34.65,-55.7,)|
Structure:
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