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Target
Cytochrome P450 2D6
Ligand
BDBM50273688
Substrate
n/a
Meas. Tech.
ChEMBL_1713506 (CHEMBL4123555)
IC50
>20000±n/a nM
Citation
 O' Neill, PM; Stocks, PA; Sabbani, S; Roberts, NL; Amewu, RK; Shore, ER; Aljayyoussi, G; Angulo-Barturén, I; Belén, M; Jiménez-Díaz, na; Bazaga, SF; Martínez, MS; Campo, B; Sharma, R; Charman, SA; Ryan, E; Chen, G; Shackleford, DM; Davies, J; Nixon, GL; Biagini, GA; Ward, SA Synthesis and profiling of benzylmorpholine 1,2,4,5-tetraoxane analogue N205: Towards tetraoxane scaffolds with potential for single dose cure of malaria. Bioorg Med Chem 26:2996-3005 (2018) [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:
BDBM50273688
Synonyms:
CHEMBL4127539
Type:
Small organic molecule
Emp. Form.:
C27H37NO5
Mol. Mass.:
455.5864
SMILES:
C(N1CCOCC1)c1ccc(cc1)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3 |TLB:32:31:27.26.25:29,THB:32:26:29:21.30.31,27:26:21:28.29.30,27:28:21:26.25.32,(41.94,-38.08,;42.71,-39.42,;41.93,-40.75,;42.69,-42.09,;44.24,-42.1,;45.02,-40.76,;44.25,-39.41,;40.39,-38.08,;39.61,-39.42,;38.07,-39.41,;37.31,-38.07,;38.08,-36.74,;39.62,-36.74,;35.77,-38.06,;34.99,-39.39,;33.46,-39.39,;32.69,-38.05,;33.46,-36.72,;35,-36.73,;31.92,-39.38,;30.39,-39.38,;29.63,-38.04,;30.39,-36.71,;31.93,-36.72,;28.73,-39.28,;27.39,-38.74,;26.6,-37.56,;24.87,-37.89,;26.34,-38.44,;27.15,-39.72,;27.26,-37.14,;28.84,-36.75,;27.46,-36.35,)|
Structure:
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