Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM311155
Substrate
n/a
Meas. Tech.
ChEMBL_2246941 (CHEMBL5161151)
IC50
2600±n/a nM
Citation
 Luo, G; Chen, L; Kostich, WA; Hamman, B; Allen, J; Easton, A; Bourin, C; Gulianello, M; Lippy, J; Nara, S; Pattipati, SN; Dandapani, K; Dokania, M; Vattikundala, P; Sharma, V; Elavazhagan, S; Verma, MK; Lal Das, M; Wagh, S; Balakrishnan, A; Johnson, BM; Santone, KS; Thalody, G; Denton, R; Saminathan, H; Holenarsipur, VK; Kumar, A; Rao, A; Putlur, SP; Sarvasiddhi, SK; Shankar, G; Louis, JV; Ramarao, M; Conway, CM; Li, YW; Pieschl, R; Tian, Y; Hong, Y; Bristow, L; Albright, CF; Bronson, JJ; Macor, JE; Dzierba, CD Discovery and Optimization of Biaryl Alkyl Ethers as a Novel Class of Highly Selective, CNS-Penetrable, and Orally Active Adaptor Protein-2-Associated Kinase 1 (AAK1) Inhibitors for the Potential Treatment of Neuropathic Pain. J Med Chem 65:4534-4564 (2022) [PubMed] 
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:
BDBM311155
Synonyms:
(S)-N-(4-(4-((2-amino-4-methylpentyl)oxy)-3-cyanophenyl)pyridin-2-yl)acetamide | US10155760, Example 3 | US10351563, Example 3 | US10544120, Example 3 | US10723734, Example 3 | US10981910, Example 3 | US9902722, Example 3
Type:
Small organic molecule
Emp. Form.:
C20H24N4O2
Mol. Mass.:
352.4302
SMILES:
CC(C)C[C@H](N)COc1ccc(cc1C#N)-c1ccnc(NC(C)=O)c1 |r|
Structure:
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