Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50336641
Substrate
n/a
Meas. Tech.
ChEMBL_726118 (CHEMBL1678714)
IC50
>33000±n/a nM
Citation
 Bass, JY; Caravella, JA; Chen, L; Creech, KL; Deaton, DN; Madauss, KP; Marr, HB; McFadyen, RB; Miller, AB; Mills, WY; Navas, F; Parks, DJ; Smalley, TL; Spearing, PK; Todd, D; Williams, SP; Wisely, GB Conformationally constrained farnesoid X receptor (FXR) agonists: heteroaryl replacements of the naphthalene. Bioorg Med Chem Lett 21:1206-13 (2011) [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:
BDBM50336641
Synonyms:
6-[4-({[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methyl}oxy)phenyl]-2-quinolinecarboxylic acid | CHEMBL1672448
Type:
Small organic molecule
Emp. Form.:
C29H22Cl2N2O4
Mol. Mass.:
533.402
SMILES:
CC(C)c1onc(c1COc1ccc(cc1)-c1ccc2nc(ccc2c1)C(O)=O)-c1c(Cl)cccc1Cl |(40.05,8.98,;39.74,7.47,;38.28,6.98,;40.89,6.44,;42.4,6.77,;43.17,5.44,;42.15,4.29,;40.74,4.91,;39.41,4.14,;38.07,4.9,;36.74,4.13,;36.75,2.58,;35.41,1.81,;34.08,2.58,;34.08,4.12,;35.41,4.89,;32.74,1.81,;32.75,.27,;31.42,-.5,;30.08,.27,;28.75,-.5,;27.42,.27,;27.41,1.81,;28.75,2.58,;30.08,1.81,;31.41,2.58,;26.09,-.51,;24.75,.26,;26.09,-2.05,;42.47,2.79,;43.93,2.32,;45.07,3.35,;44.26,.82,;43.11,-.22,;41.64,.25,;41.32,1.76,;39.86,2.23,)|
Structure:
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