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Target
Cytochrome P450 3A4
Ligand
BDBM50235370
Substrate
n/a
Meas. Tech.
ChEMBL_1655825 (CHEMBL4005295)
IC50
>50000±n/a nM
Citation
 Tran, TA; Kramer, B; Shin, YJ; Vallar, P; Boatman, PD; Zou, N; Sage, CR; Gharbaoui, T; Krishnan, A; Pal, B; Shakya, SR; Garrido Montalban, A; Adams, JW; Ramirez, J; Behan, DP; Shifrina, A; Blackburn, A; Leakakos, T; Shi, Y; Morgan, M; Sadeque, A; Chen, W; Unett, DJ; Gaidarov, I; Chen, X; Chang, S; Shu, HH; Tung, SF; Semple, G Discovery of 2-(((1r,4r)-4-(((4-Chlorophenyl)(phenyl)carbamoyl)oxy)methyl)cyclohexyl)methoxy)acetate (Ralinepag): An Orally Active Prostacyclin Receptor Agonist for the Treatment of Pulmonary Arterial Hypertension. J Med Chem 60:913-927 (2017) [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:
Human
Description:
n/a
Residue:
503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
Inhibitor
Name:
BDBM50235370
Synonyms:
CHEMBL3933704
Type:
Small organic molecule
Emp. Form.:
C23H26FNO5
Mol. Mass.:
415.4546
SMILES:
OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1 |r,wU:6.5,wD:9.9,(14.03,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.03,-35.33,;19.36,-34.56,;19.36,-33.02,;20.7,-32.25,;22.03,-33.02,;23.36,-32.25,;24.7,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.7,-35.33,;28.7,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.7,-32.25,;30.03,-33.02,;31.37,-32.25,;31.37,-30.71,;30.03,-29.94,;30.03,-28.4,;28.7,-30.71,;22.03,-34.56,;20.7,-35.33,)|
Structure:
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