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Target
Cytochrome P450 2D6
Ligand
BDBM50567966
Substrate
n/a
Meas. Tech.
ChEMBL_2104172 (CHEMBL4812675)
IC50
4000±n/a nM
Citation
 Palmer, MJ; Deng, X; Watts, S; Krilov, G; Gerasyuto, A; Kokkonda, S; El Mazouni, F; White, J; White, KL; Striepen, J; Bath, J; Schindler, KA; Yeo, T; Shackleford, DM; Mok, S; Deni, I; Lawong, A; Huang, A; Chen, G; Wang, W; Jayaseelan, J; Katneni, K; Patil, R; Saunders, J; Shahi, SP; Chittimalla, R; Angulo-Barturen, I; Jiménez-Díaz, MB; Wittlin, S; Tumwebaze, PK; Rosenthal, PJ; Cooper, RA; Aguiar, ACC; Guido, RVC; Pereira, DB; Mittal, N; Winzeler, EA; Tomchick, DR; Laleu, B; Burrows, JN; Rathod, PK; Fidock, DA; Charman, SA; Phillips, MA Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series. J Med Chem 64:6085-6136 (2021) [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:
BDBM50567966
Synonyms:
CHEMBL4850116
Type:
Small organic molecule
Emp. Form.:
C18H18F3N5O
Mol. Mass.:
377.3636
SMILES:
CC(NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c1cn[nH]c1
Structure:
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