Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM328001
Substrate
n/a
Meas. Tech.
ChEMBL_2198263 (CHEMBL5110779)
IC50
9800±n/a nM
Citation
 Shaw, SJ; Goff, DA; Carroll, DC; Singh, R; Sweeny, DJ; Park, G; Jenkins, Y; Markovtsov, V; Sun, TQ; Issakani, SD; Hitoshi, Y; Payan, DG Structure activity relationships leading to the identification of the indirect activator of AMPK, R419. Bioorg Med Chem 71:0 (2022) [PubMed] 
Target
Name:
Cytochrome P450 3A4
Synonyms:
Albendazole monooxygenase | Albendazole sulfoxidase | CP3A4_HUMAN | CYP3A3 | CYP3A4 | CYPIIIA3 | CYPIIIA4 | Cytochrome P450 3A3 | Cytochrome P450 3A4 (CYP3A4) | Cytochrome P450 HLp | Nifedipine oxidase | Quinine 3-monooxygenase | Taurochenodeoxycholate 6-alpha-hydroxylase
Type:
Enzyme
Mol. Mass.:
57349.57
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
Inhibitor
Name:
BDBM328001
Synonyms:
N-(1-(4- cyanobenzyl)piperidin-4- yl)-5-(4-(fluoro(4- fluorophenyl)methyl) piperidine-1- carbonyl)picolinamide | US10377742, Compound 138 | US9663496, Compound 138
Type:
Small organic molecule
Emp. Form.:
C32H33F2N5O2
Mol. Mass.:
557.6335
SMILES:
FC(C1CCN(CC1)C(=O)c1ccc(nc1)C(=O)NC1CCN(Cc2ccc(cc2)C#N)CC1)c1ccc(F)cc1
Structure:
Search PDB for entries with ligand similarity: