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Target
Cytochrome P450 2D6
Ligand
BDBM50553584
Substrate
n/a
Meas. Tech.
ChEMBL_2046893 (CHEMBL4701592)
IC50
>20000±n/a nM
Citation
 Shi, Q; Xiao, Z; Yang, MG; Marcoux, D; Cherney, RJ; Yip, S; Li, P; Wu, DR; Weigelt, CA; Sack, J; Khan, J; Ruzanov, M; Wang, J; Yarde, M; Ellen Cvijic, M; Li, S; Shuster, DJ; Xie, J; Sherry, T; Obermeier, M; Fura, A; Stefanski, K; Cornelius, G; Chacko, S; Shu, YZ; Khandelwal, P; Hynes, J; Tino, JA; Salter-Cid, L; Denton, R; Zhao, Q; Dhar, TGM Tricyclic sulfones as potent, selective and efficacious ROR?t inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization. Bioorg Med Chem Lett 30:0 (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:
BDBM50553584
Synonyms:
CHEMBL4763134
Type:
Small organic molecule
Emp. Form.:
C30H29F8NO5S
Mol. Mass.:
667.607
SMILES:
[H][C@@]12CCc3cc(c(F)cc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccccc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Structure:
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