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Target
Cytochrome P450 3A4
Ligand
BDBM50343359
Substrate
n/a
Meas. Tech.
ChEMBL_746947 (CHEMBL1777313)
IC50
600±n/a nM
Citation
 Zehnder, L; Bennett, M; Meng, J; Huang, B; Ninkovic, S; Wang, F; Braganza, J; Tatlock, J; Jewell, T; Zhou, JZ; Burke, B; Wang, J; Maegley, K; Mehta, PP; Yin, MJ; Gajiwala, KS; Hickey, MJ; Yamazaki, S; Smith, E; Kang, P; Sistla, A; Dovalsantos, E; Gehring, MR; Kania, R; Wythes, M; Kung, PP Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyr J Med Chem 54:3368-85 (2011) [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:
BDBM50343359
Synonyms:
2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl}-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2-Difluoropropyl)amide | CHEMBL1774932
Type:
Small organic molecule
Emp. Form.:
C21H20Cl2F3N7O2
Mol. Mass.:
530.33
SMILES:
CC(F)(F)CNC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1 |(36.39,-35.02,;34.85,-35.02,;35.61,-33.69,;35.62,-36.35,;33.31,-35.03,;32.54,-36.37,;31,-36.37,;30.23,-35.04,;30.24,-37.71,;28.71,-37.88,;28.4,-39.38,;27.07,-40.15,;27.07,-41.69,;25.74,-42.46,;28.4,-42.46,;29.74,-41.69,;29.73,-40.14,;30.87,-39.11,;31.07,-42.46,;31.07,-44,;29.73,-44.77,;32.4,-44.77,;33.73,-44,;35.07,-44.76,;33.73,-42.45,;32.39,-41.69,;32.39,-40.15,;33.72,-39.37,;35.05,-40.14,;36.38,-39.36,;37.79,-39.98,;38.82,-38.83,;40.35,-38.98,;38.04,-37.5,;36.54,-37.82,)|
Structure:
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