Reaction Details |
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Target | Cytochrome P450 3A4 |
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Ligand | BDBM50190516 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_716717 (CHEMBL1670542) |
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IC50 | 9300±n/a nM |
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Citation | Nishizawa, R; Nishiyama, T; Hisaichi, K; Minamoto, C; Matsunaga, N; Takaoka, Y; Nakai, H; Jenkinson, S; Kazmierski, WM; Tada, H; Sagawa, K; Shibayama, S; Fukushima, D; Maeda, K; Mitsuya, H Spirodiketopiperazine-based CCR5 antagonist: discovery of an antiretroviral drug candidate. Bioorg Med Chem Lett21:1141-5 (2011) [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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BDBM50190516 |
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n/a |
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Name | BDBM50190516 |
Synonyms: | (RS)-1-butyl-3-(cyclohexylmethyl)-9-(4-phenoxybenzyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione hydrochloride | 1-butyl-3-cyclohexylmethyl-9-(4-phenoxy-benzyl)-1,4,9-triaza-spiro[5.5]undecane-2,5-dione hydrochloride | 1-butyl-3-cyclohexylmethyl-9-(4-phenoxyphenylmethyl)-1,4,9-triazaspiro[5.5]undeca-2,5-dione hydrochloride | CHEMBL536743 | rac-1-Butyl-3-(cyclohexylmethyl)-9-(4-phenoxybenzyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione hydrochloride |
Type | Small organic molecule |
Emp. Form. | C32H43N3O3 |
Mol. Mass. | 517.7021 |
SMILES | CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C11CCN(Cc2ccc(Oc3ccccc3)cc2)CC1 |
Structure |
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