Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50550260
Substrate
n/a
Meas. Tech.
ChEMBL_2027341 (CHEMBL4681499)
IC50
>10000±n/a nM
Citation
 Ryu, JH; Lee, JA; Kim, S; Shin, YA; Yang, J; Han, HY; Son, HJ; Kim, YH; Sa, JH; Kim, JS; Lee, J; Lee, J; Park, HG Discovery of 2-((R)-4-(2-Fluoro-4-(methylsulfonyl)phenyl)-2-methylpiperazin-1-yl)-N-((1R,2s,3S,5S,7S)-5-hydroxyadamantan-2-yl)pyrimidine-4-carboxamide (SKI2852): A Highly Potent, Selective, and Orally Bioavailable Inhibitor of 11?-Hydroxysteroid Dehydrogenase Type 1 (11?-HSD1). J Med Chem 59:10176-10189 (2016) [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:
BDBM50550260
Synonyms:
CHEMBL4788862
Type:
Small organic molecule
Emp. Form.:
C27H35N5O4S
Mol. Mass.:
525.663
SMILES:
C[C@@H]1CN(CCN1c1nccc(n1)C(=O)NC1C2CC3CC1CC(O)(C3)C2)c1ccc(cc1)S(C)(=O)=O |r,wD:1.0,TLB:15:16:25.19.20:22,16:17:25:20.21.22,THB:18:19:22:26.17.16,18:17:25.19.20:22,16:21:25:26.18.17,(11.63,-22.2,;11.63,-20.66,;10.3,-19.89,;10.3,-18.35,;11.64,-17.58,;12.96,-18.35,;12.96,-19.89,;14.29,-20.67,;14.29,-22.21,;15.62,-22.98,;16.96,-22.21,;16.96,-20.66,;15.62,-19.9,;18.29,-19.89,;18.28,-18.35,;19.62,-20.65,;20.95,-19.88,;20.93,-18.35,;21.91,-17.05,;23.33,-17.58,;23.37,-19.16,;22.36,-20.42,;23.7,-19.91,;23.65,-18.43,;25.13,-18.82,;24.82,-17.12,;22.31,-17.97,;8.97,-17.57,;8.98,-16.03,;7.65,-15.26,;6.32,-16.02,;6.32,-17.57,;7.65,-18.34,;4.98,-15.24,;3.65,-16.02,;4.21,-13.91,;5.75,-13.9,)|
Structure:
Search PDB for entries with ligand similarity: