Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50266869
Substrate
n/a
Meas. Tech.
ChEMBL_1858697 (CHEMBL4359426)
IC50
15200±n/a nM
Citation
 Kang, D; Feng, D; Sun, Y; Fang, Z; Wei, F; De Clercq, E; Pannecouque, C; Liu, X; Zhan, P Structure-Based Bioisosterism Yields HIV-1 NNRTIs with Improved Drug-Resistance Profiles and Favorable Pharmacokinetic Properties. J Med Chem 63:4837-4848 (2020) [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:
BDBM50266869
Synonyms:
CHEMBL4094163
Type:
Small organic molecule
Emp. Form.:
C29H30N6O3S2
Mol. Mass.:
574.717
SMILES:
Cc1cc(\C=C\C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(cc3)S(N)(=O)=O)CC2)nc2ccsc12
Structure:
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