Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50151847
Substrate
n/a
Meas. Tech.
ChEMBL_1561682 (CHEMBL3777100)
IC50
>15000±n/a nM
Citation
 Dugar, S; Hollinger, FP; Mahajan, D; Sen, S; Kuila, B; Arora, R; Pawar, Y; Shinde, V; Rahinj, M; Kapoor, KK; Bhumkar, R; Rai, S; Kulkarni, R Discovery of Novel and Orally Bioavailable Inhibitors of PI3 Kinase Based on Indazole Substituted Morpholino-Triazines. ACS Med Chem Lett 6:1190-4 (2015) [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:
BDBM50151847
Synonyms:
CHEMBL3775875
Type:
Small organic molecule
Emp. Form.:
C23H29N7O3
Mol. Mass.:
451.5215
SMILES:
CN(C)C(=O)[C@H]1CC[C@@H](CC1)Oc1nc(nc(n1)-c1cccc2[nH]ncc12)N1CCOCC1 |r,wU:8.11,wD:5.4,(-11.42,3.33,;-10.35,3.94,;-10.34,5.17,;-9.02,3.16,;-9.03,1.93,;-7.68,3.92,;-6.35,3.14,;-5.01,3.9,;-5,5.44,;-6.33,6.22,;-7.67,5.46,;-3.66,6.2,;-2.34,5.42,;-.99,6.17,;.33,5.39,;.32,3.85,;-1.02,3.09,;-2.35,3.88,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;1.67,6.15,;3,5.37,;4.34,6.13,;4.35,7.67,;3.03,8.45,;1.69,7.69,)|
Structure:
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