| Reaction Details |
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 | Report a problem with these data |
| Target | Cytochrome P450 3A4/3A43/3A5/3A7 |
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| Ligand | BDBM50527104 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_1902240 (CHEMBL4404462) |
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| IC50 | >62200±n/a nM |
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| Citation |  Curreli, F; Ahmed, S; Benedict Victor, SM; Iusupov, IR; Belov, DS; Markov, PO; Kurkin, AV; Altieri, A; Debnath, AK Preclinical Optimization of gp120 Entry Antagonists as anti-HIV-1 Agents with Improved Cytotoxicity and ADME Properties through Rational Design, Synthesis, and Antiviral Evaluation. J Med Chem63:1724-1749 (2020) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Cytochrome P450 3A4/3A43/3A5/3A7 |
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| Name: | Cytochrome P450 3A4/3A43/3A5/3A7 |
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| Synonyms: | Cytochrome P450 3A |
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| Type: | n/a |
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| Mol. Mass.: | n/a |
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| Description: | ASSAY_ID of ChEMBL is 1833055 |
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| Components: | This complex has 4 components. |
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| Component 1 |
| Name: | Cytochrome P450 3A4 |
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| 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 |
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| Type: | Enzyme |
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| Mol. Mass.: | 57349.57 |
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| Organism: | Homo sapiens (Human) |
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| Description: | n/a |
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| Residue: | 503 |
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| Sequence: | MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF
DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI
AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV
FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI
IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV
NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG
GLLQPEKPVVLKVESRDGTVSGA
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| Component 2 |
| Name: | Cytochrome P450 3A5 |
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| Synonyms: | CP3A5_HUMAN | CYP3A5 | Cytochrome P450 3A5 | Cytochrome P450 3A5 (CYP3A5) |
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| Type: | Protein |
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| Mol. Mass.: | 57118.00 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P20815 |
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| Residue: | 502 |
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| Sequence: | MDLIPNLAVETWLLLAVSLVLLYLYGTRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKF
DTECYKKYGKMWGTYEGQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISL
AEDEEWKRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIFGAYS
MDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPFLTPVFEALNVSL
FPKDTINFLSKSVNRMKKSRLNDKQKHRLDFLQLMIDSQNSKETESHKALSDLELAAQSI
IFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAPPTYDAVVQMEYLDMVV
NETLRLFPVAIRLERTCKKDVEINGVFIPKGSMVVIPTYALHHDPKYWTEPEEFRPERFS
KKKDSIDPYIYTPFGTGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQG
LLQPEKPIVLKVDSRDGTLSGE
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| Component 3 |
| Name: | Cytochrome P450 3A43 |
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| Synonyms: | CP343_HUMAN | CYP3A43 | Cytochrome P450 3A | Cytochrome P450 3A43 |
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| Type: | PROTEIN |
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| Mol. Mass.: | 57676.64 |
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| Organism: | Homo sapiens (Human) |
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| Description: | ChEMBL_487752 |
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| Residue: | 503 |
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| Sequence: | MDLIPNFAMETWVLVATSLVLLYIYGTHSHKLFKKLGIPGPTPLPFLGTILFYLRGLWNF
DRECNEKYGEMWGLYEGQQPMLVIMDPDMIKTVLVKECYSVFTNQMPLGPMGFLKSALSF
AEDEEWKRIRTLLSPAFTSVKFKEMVPIISQCGDMLVRSLRQEAENSKSINLKDFFGAYT
MDVITGTLFGVNLDSLNNPQDPFLKNMKKLLKLDFLDPFLLLISLFPFLTPVFEALNIGL
FPKDVTHFLKNSIERMKESRLKDKQKHRVDFFQQMIDSQNSKETKSHKALSDLELVAQSI
IIIFAAYDTTSTTLPFIMYELATHPDVQQKLQEEIDAVLPNKAPVTYDALVQMEYLDMVV
NETLRLFPVVSRVTRVCKKDIEINGVFIPKGLAVMVPIYALHHDPKYWTEPEKFCPERFS
KKNKDSIDLYRYIPFGAGPRNCIGMRFALTNIKLAVIRALQNFSFKPCKETQIPLKLDNL
PILQPEKPIVLKVHLRDGITSGP
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| Component 4 |
| Name: | Cytochrome P450 3A7 |
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| Synonyms: | 1.14.14.1 | CP3A7_HUMAN | CYP3A7 | CYPIIIA7 | Cytochrome P450 3A7 | Cytochrome P450-HFLA | P450HLp2 |
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| Type: | PROTEIN |
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| Mol. Mass.: | 57485.39 |
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| Organism: | Homo sapiens |
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| Description: | ChEMBL_109496 |
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| Residue: | 503 |
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| Sequence: | MDLIPNLAVETWLLLAVSLILLYLYGTRTHGLFKKLGIPGPTPLPFLGNALSFRKGYWTF
DMECYKKYRKVWGIYDCQQPMLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKNAISI
AEDEEWKRIRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKHVFGAYS
MDVITSTSFGVSIDSLNNPQDPFVENTKKLLRFNPLDPFVLSIKVFPFLTPILEALNITV
FPRKVISFLTKSVKQIKEGRLKETQKHRVDFLQLMIDSQNSKDSETHKALSDLELMAQSI
IFIFAGYETTSSVLSFIIYELATHPDVQQKVQKEIDTVLPNKAPPTYDTVLQLEYLDMVV
NETLRLFPVAMRLERVCKKDVEINGMFIPKGVVVMIPSYVLHHDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALVNMKLALVRVLQNFSFKPCKETQIPLKLRFG
GLLLTEKPIVLKAESRDETVSGA
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| BDBM50527104 |
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| n/a |
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| Name | BDBM50527104 |
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| Synonyms: | CHEMBL4447583 |
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| Type | Small organic molecule |
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| Emp. Form. | C18H18F3N5O2S |
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| Mol. Mass. | 425.428 |
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| SMILES | Cc1cc([nH]c1C(=O)N[C@@H](CN)c1ncc(CO)s1)-c1ccc(cn1)C(F)(F)F |r| |
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| Structure | 
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