Reaction Details |
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Target | Cytochrome P450 3A4 |
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Ligand | BDBM50582061 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_2152998 (CHEMBL5037545) |
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IC50 | 2000±n/a nM |
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Citation | Elsner, J; Cashion, D; Robinson, D; Bahmanyar, S; Tehrani, L; Fultz, KE; Narla, RK; Peng, X; Tran, T; Apuy, J; LeBrun, L; Leftheris, K; Boylan, JF; Zhu, D; Riggs, JR Structure-Guided Optimization Provides a Series of TTK Protein Inhibitors with Potent Antitumor Activity. J Med Chem64:12670-12679 (2021) [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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BDBM50582061 |
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n/a |
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Name | BDBM50582061 |
Synonyms: | CHEMBL5081270 |
Type | Small organic molecule |
Emp. Form. | C38H47N9O2 |
Mol. Mass. | 661.8389 |
SMILES | CCc1cccc(CC)c1NC(=O)c1ccn(c1)-c1nc(Nc2ccc(cc2OC)N2CCC(CC2)N2CCN(C)CC2)nc2[nH]ccc12 |
Structure |
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