Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50464136
Substrate
n/a
Meas. Tech.
ChEMBL_1780160 (CHEMBL4237152)
IC50
>25000±n/a nM
Citation
 Peng, P; Chen, H; Zhu, Y; Wang, Z; Li, J; Luo, RH; Wang, J; Chen, L; Yang, LM; Jiang, H; Xie, X; Wu, B; Zheng, YT; Liu, H Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists. J Med Chem 61:9621-9636 (2018) [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:
BDBM50464136
Synonyms:
CHEMBL4249798
Type:
Small organic molecule
Emp. Form.:
C27H39F2N5OS
Mol. Mass.:
519.693
SMILES:
[H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1 |r,TLB:19:18:7.6.8:3.2,THB:9:7:18:3.2|
Structure:
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