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Target
Cytochrome P450 3A4
Ligand
BDBM50278042
Substrate
n/a
Meas. Tech.
ChEMBL_849518 (CHEMBL2149625)
IC50
>10000±n/a nM
Citation
 Blackaby, WP; Lewis, RT; Thomson, JL; Jennings, AS; Goodacre, SC; Street, LJ; MacLeod, AM; Pike, A; Wood, S; Thomas, S; Brown, TA; Smith, A; Pillai, G; Almond, S; Guscott, MR; Burns, HD; Eng, W; Ryan, C; Cook, J; Hamill, TG Identification of an Orally Bioavailable, Potent, and Selective Inhibitor of GlyT1. ACS Med Chem Lett 1:350-354 (2010) [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:
BDBM50278042
Synonyms:
2,4-dichloro-N-(((cis)-1-(cyclopropylmethyl)-4-(1-methyl-1H-1,2,3-triazol-4-ylsulfonyl)cyclohexyl)methyl)benzamide | CHEMBL520648
Type:
Small organic molecule
Emp. Form.:
C21H26Cl2N4O3S
Mol. Mass.:
485.427
SMILES:
Cn1cc(nn1)S(=O)(=O)[C@H]1CC[C@](CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 |r,wU:12.13,9.9,wD:12.26,(-1.1,-10.55,;-1.99,-9.3,;-1.5,-7.84,;-2.75,-6.91,;-4,-7.81,;-3.53,-9.28,;-2.73,-5.37,;-1.19,-5.38,;-4.27,-5.37,;-2.8,-3.85,;-4.13,-3.1,;-4.12,-1.55,;-2.79,-.78,;-1.45,-.02,;-.13,-.8,;1.21,-.03,;1.22,1.51,;2.54,-.81,;2.53,-2.35,;3.85,-3.12,;5.19,-2.36,;6.52,-3.14,;5.2,-.81,;3.87,-.04,;3.87,1.5,;-4.13,-.01,;-4.13,1.53,;-3.36,2.87,;-4.9,2.87,;-1.46,-1.56,;-1.46,-3.09,)|
Structure:
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