Reaction Details |
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Target | Cytochrome P450 3A4 |
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Ligand | BDBM50506948 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_1828801 (CHEMBL4328675) |
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IC50 | 80±n/a nM |
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Citation | Hobson, AD; Judge, RA; Aguirre, AL; Brown, BS; Cui, Y; Ding, P; Dominguez, E; DiGiammarino, E; Egan, DA; Freiberg, GM; Gopalakrishnan, SM; Harris, CM; Honore, MP; Kage, KL; Kapecki, NJ; Ling, C; Ma, J; Mack, H; Mamo, M; Maurus, S; McRae, B; Moore, NS; Mueller, BK; Mueller, R; Namovic, MT; Patel, K; Pratt, SD; Putman, CB; Queeney, KL; Sarris, KK; Schaffter, LM; Stoll, V; Vasudevan, A; Wang, L; Wang, L; Wirthl, W; Yach, K Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem61:11074-11100 (2018) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Cytochrome P450 3A4 |
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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: | MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF
DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI
AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV
FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI
IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV
NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG
GLLQPEKPVVLKVESRDGTVSGA
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BDBM50506948 |
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n/a |
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Name | BDBM50506948 |
Synonyms: | CHEMBL4448806 |
Type | Small organic molecule |
Emp. Form. | C21H20N2O2 |
Mol. Mass. | 332.3957 |
SMILES | COc1cccc(c1)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccncc1 |r| |
Structure |
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