Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50550255
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:
BDBM50550255
Synonyms:
CHEMBL4746745
Type:
Small organic molecule
Emp. Form.:
C29H39N5O3
Mol. Mass.:
505.6517
SMILES:
C[C@@H]1CN(CCN1c1cccc(n1)C(=O)NC1C2CC3CC1CC(O)(C3)C2)c1ccc(nc1)C(C)(C)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,(39.23,-39.73,;39.23,-38.2,;37.9,-37.42,;37.9,-35.88,;39.24,-35.12,;40.56,-35.88,;40.56,-37.42,;41.89,-38.2,;41.89,-39.74,;43.22,-40.51,;44.56,-39.74,;44.55,-38.2,;43.22,-37.43,;45.88,-37.42,;45.88,-35.88,;47.22,-38.18,;48.55,-37.41,;48.52,-35.88,;49.5,-34.58,;50.92,-35.11,;50.96,-36.7,;49.96,-37.95,;51.29,-37.44,;51.25,-35.96,;52.72,-36.35,;52.41,-34.66,;49.91,-35.5,;36.57,-35.11,;36.58,-33.57,;35.25,-32.79,;33.92,-33.56,;33.92,-35.11,;35.25,-35.87,;32.58,-32.78,;31.81,-31.44,;33.35,-31.44,;31.25,-33.55,)|
Structure:
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