Reaction Details  Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50245848
Substrate
n/a
Meas. Tech.
ChEMBL_598209 (CHEMBL1047871)
IC50
3900±n/a nM
Citation
 Martyn, DC; Beletsky, G; Cortese, JF; Tyndall, E; Liu, H; Fitzgerald, MM; O'Shea, TJ; Liang, B; Clardy, J Synthesis and in vitro DMPK profiling of a 1,2-dioxolane-based library with activity against Plasmodium falciparum. Bioorg Med Chem Lett 19:5657-60 (2009) [PubMed]  Article
Target
Name:
Cytochrome P450 2D6
Synonyms:
CP2D6_HUMAN | CYP2D6 | CYP2DL1 | CYPIID6 | Cytochrome P450 2D6 (CYP2D6) | Debrisoquine 4-hydroxylase | P450-DB1
Type:
Protein
Mol. Mass.:
55774.82
Organism:
Homo sapiens (Human)
Description:
P10635
Residue:
497
Sequence:
MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPR
  
Inhibitor
Name:
BDBM50245848
Synonyms:
CHEMBL462360 | N-(2-(7-chloroquinolin-4-ylamino)ethyl)-2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)acetamide | N-[2-(7-Chloro-quinolin-4-ylamino)-ethyl]-2-(3-methyl-1,2-dioxa-spiro[4.5]dec-3-yl)-acetamide
Type:
Small organic molecule
Emp. Form.:
C22H28ClN3O3
Mol. Mass.:
417.929
SMILES:
CC1(CC(=O)NCCNc2ccnc3cc(Cl)ccc23)CC2(CCCCC2)OO1
Structure:
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