Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM5446
Substrate
n/a
Meas. Tech.
ChEMBL_873335 (CHEMBL2185188)
Ki
6300±n/a nM
Citation
 Orr, ST; Ripp, SL; Ballard, TE; Henderson, JL; Scott, DO; Obach, RS; Sun, H; Kalgutkar, AS Mechanism-based inactivation (MBI) of cytochrome P450 enzymes: structure-activity relationships and discovery strategies to mitigate drug-drug interaction risks. J Med Chem 55:4896-933 (2012) [PubMed]  Article 
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:
BDBM5446
Synonyms:
CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | Erotinib | N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine Monohydrochloride | N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine | OSI-774 | Tarceva | US10189853, erlotinib | US10507209, Compound Erlotinib | US11524945, Compound Erlotinib | US9409845, Table 1, Compound 22: erlotinib | US9730934, Erlotinib | WO2022090481, Example erlotinib | cid_176870
Type:
Small organic molecule
Emp. Form.:
C22H23N3O4
Mol. Mass.:
393.4357
SMILES:
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Structure:
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