Reaction Details Report a problem with these data
Target
Transitional endoplasmic reticulum ATPase
Ligand
BDBM50040697
Substrate
n/a
Meas. Tech.
ChEMBL_1443970 (CHEMBL3375358)
IC50
141±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:
BDBM50040697
Synonyms:
CHEMBL3360663
Type:
Small organic molecule
Emp. Form.:
C24H24FN3O2
Mol. Mass.:
405.4647
SMILES:
OC(=O)[C@H]1CC[C@H](CNc2nc(cc(n2)-c2ccccc2F)-c2ccccc2)CC1 |r,wU:3.2,wD:6.6,(18.99,-23.22,;17.66,-23.99,;17.66,-25.53,;16.33,-23.22,;14.99,-23.99,;13.66,-23.22,;13.66,-21.68,;12.33,-20.91,;11,-21.68,;9.67,-20.91,;9.67,-19.38,;8.34,-18.61,;7,-19.38,;7,-20.91,;8.34,-21.68,;5.67,-21.68,;4.34,-20.91,;3.01,-21.68,;3.01,-23.22,;4.34,-23.99,;5.67,-23.22,;7,-23.99,;8.34,-17.07,;7,-16.3,;7,-14.76,;8.34,-13.99,;9.67,-14.76,;9.67,-16.3,;14.99,-20.91,;16.33,-21.68,)|
Structure:
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