Reaction Details Report a problem with these data
Target
Transitional endoplasmic reticulum ATPase
Ligand
BDBM50040496
Substrate
n/a
Meas. Tech.
ChEMBL_1443970 (CHEMBL3375358)
IC50
82±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:
BDBM50040496
Synonyms:
CHEMBL3361226
Type:
Small organic molecule
Emp. Form.:
C27H30N6O
Mol. Mass.:
454.5667
SMILES:
NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(n2)-c2ccc3[nH]ccc3c2)CC1 |r,wU:3.2,wD:6.6,(30.16,-3.1,;31.49,-3.87,;32.82,-3.1,;31.49,-5.41,;32.82,-6.18,;32.82,-7.72,;31.49,-8.49,;31.49,-10.03,;30.16,-10.8,;30.16,-12.34,;31.49,-13.11,;31.49,-14.65,;32.82,-15.42,;34.16,-14.65,;35.49,-15.42,;36.82,-14.65,;38.16,-15.42,;38.16,-16.96,;36.82,-17.73,;35.49,-16.96,;30.16,-15.42,;28.82,-14.65,;28.82,-13.11,;27.49,-15.42,;27.49,-16.96,;26.16,-17.73,;24.82,-16.96,;23.35,-17.43,;22.45,-16.19,;23.35,-14.94,;24.82,-15.42,;26.16,-14.65,;30.16,-7.72,;30.16,-6.18,)|
Structure:
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