Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50553686
Substrate
n/a
Meas. Tech.
ChEMBL_2047060 (CHEMBL4701759)
IC50
>10000±n/a nM
Citation
 Mahajan, D; Sen, S; Kuila, B; Sharma, A; Arora, R; Sagar, M; Mahapatra, AR; Gawade, LB; Dugar, S Discovery and Development of SPR519 as a Potent, Selective, and Orally Bioavailable Inhibitor of PI3K? and mTOR Kinases for the Treatment of Solid Tumors. J Med Chem 63:11121-11130 (2020) [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:
BDBM50553686
Synonyms:
CHEMBL4782133
Type:
Small organic molecule
Emp. Form.:
C19H21N7O3S
Mol. Mass.:
427.48
SMILES:
CN(C)C(=O)c1ccc(Oc2nc(nc(n2)-c2cnc(N)s2)N2CCOCC2)cc1
Structure:
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