Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM164620
Substrate
BDBM21363
Meas. Tech.
Extracellular Cytochrome P450 Inhibition Assay
pH
7.4±n/a
IC50
>50000±n/a nM
Comments
extracted
Citation
 PubChem, PC; Brittain, JE; King, CD; Stearns, BA DP2 antagonist and uses thereof US Patent  US9688624 Publication Date 6/27/2017 
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:
BDBM164620
Synonyms:
US9688624, Compound 2
Type:
Small organic molecule
Emp. Form.:
C25H32NO5S
Mol. Mass.:
458.591
SMILES:
COc1ccc(CC([O-])=O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM21363
Synonyms:
12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene | 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine | CHEMBL655 | Dormicum | Midazolam | Ro 21-3981 | US20230416258, Compound Midazolam
Type:
Small organic molecule
Emp. Form.:
C18H13ClFN3
Mol. Mass.:
325.767
SMILES:
Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6|
Structure:
Search PDB for entries with ligand similarity: