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Target
Cytochrome P450 3A4
Ligand
BDBM317462
Substrate
n/a
Meas. Tech.
ChEMBL_2152998 (CHEMBL5037545)
IC50
280±n/a nM
Citation
 Elsner, J; Cashion, D; Robinson, D; Bahmanyar, S; Tehrani, L; Fultz, KE; Narla, RK; Peng, X; Tran, T; Apuy, J; LeBrun, L; Leftheris, K; Boylan, JF; Zhu, D; Riggs, JR Structure-Guided Optimization Provides a Series of TTK Protein Inhibitors with Potent Antitumor Activity. J Med Chem 64:12670-12679 (2021) [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:
BDBM317462
Synonyms:
4-(4-(cyclopentyloxy)-5-(2- methylbenzo[d]oxazol-6-yl)-7H- pyrrolo[2,3-d]pyrimidin-2- ylamino)-3-methoxy-N- methylbenzamide | US9623028, Compound 38
Type:
Small organic molecule
Emp. Form.:
C28H28N6O4
Mol. Mass.:
512.5597
SMILES:
CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(c[nH]c3n2)-c2ccc3nc(C)oc3c2)c(OC)c1
Structure:
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