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Target
Cytochrome P450 3A4/3A43/3A5/3A7
Ligand
BDBM50508419
Substrate
n/a
Meas. Tech.
ChEMBL_1833055 (CHEMBL4333063)
IC50
36600±n/a nM
Citation
 Lee, D; Pagire, HS; Pagire, SH; Bae, EJ; Dighe, M; Kim, M; Lee, KM; Jang, YK; Jaladi, AK; Jung, KY; Yoo, EK; Gim, HE; Lee, S; Choi, WI; Chi, YI; Song, JS; Bae, MA; Jeon, YH; Lee, GH; Liu, KH; Lee, T; Park, S; Jeon, JH; Lee, IK; Ahn, JH Discovery of Novel Pyruvate Dehydrogenase Kinase 4 Inhibitors for Potential Oral Treatment of Metabolic Diseases. J Med Chem 62:575-588 (2019) [PubMed]  Article 
Target
Name:
Cytochrome P450 3A4/3A43/3A5/3A7
Synonyms:
Cytochrome P450 3A
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1833055
Components:
This complex has 4 components.
Component 1
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:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
Component 2
Name:
Cytochrome P450 3A5
Synonyms:
CP3A5_HUMAN | CYP3A5 | Cytochrome P450 3A5 | Cytochrome P450 3A5 (CYP3A5)
Type:
Protein
Mol. Mass.:
57118.00
Organism:
Homo sapiens (Human)
Description:
P20815
Residue:
502
Sequence:
MDLIPNLAVETWLLLAVSLVLLYLYGTRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYEGQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEWKRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIFGAYSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPFLTPVFEALNVSLFPKDTINFLSKSVNRMKKSRLNDKQKHRLDFLQLMIDSQNSKETESHKALSDLELAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAPPTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPKGSMVVIPTYALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVLKVDSRDGTLSGE
  
Component 3
Name:
Cytochrome P450 3A43
Synonyms:
CP343_HUMAN | CYP3A43 | Cytochrome P450 3A | Cytochrome P450 3A43
Type:
PROTEIN
Mol. Mass.:
57676.64
Organism:
Homo sapiens (Human)
Description:
ChEMBL_487752
Residue:
503
Sequence:
MDLIPNFAMETWVLVATSLVLLYIYGTHSHKLFKKLGIPGPTPLPFLGTILFYLRGLWNFDRECNEKYGEMWGLYEGQQPMLVIMDPDMIKTVLVKECYSVFTNQMPLGPMGFLKSALSFAEDEEWKRIRTLLSPAFTSVKFKEMVPIISQCGDMLVRSLRQEAENSKSINLKDFFGAYTMDVITGTLFGVNLDSLNNPQDPFLKNMKKLLKLDFLDPFLLLISLFPFLTPVFEALNIGLFPKDVTHFLKNSIERMKESRLKDKQKHRVDFFQQMIDSQNSKETKSHKALSDLELVAQSIIIIFAAYDTTSTTLPFIMYELATHPDVQQKLQEEIDAVLPNKAPVTYDALVQMEYLDMVVNETLRLFPVVSRVTRVCKKDIEINGVFIPKGLAVMVPIYALHHDPKYWTEPEKFCPERFSKKNKDSIDLYRYIPFGAGPRNCIGMRFALTNIKLAVIRALQNFSFKPCKETQIPLKLDNLPILQPEKPIVLKVHLRDGITSGP
  
Component 4
Name:
Cytochrome P450 3A7
Synonyms:
1.14.14.1 | CP3A7_HUMAN | CYP3A7 | CYPIIIA7 | Cytochrome P450 3A7 | Cytochrome P450-HFLA | P450HLp2
Type:
PROTEIN
Mol. Mass.:
57485.39
Organism:
Homo sapiens
Description:
ChEMBL_109496
Residue:
503
Sequence:
MDLIPNLAVETWLLLAVSLILLYLYGTRTHGLFKKLGIPGPTPLPFLGNALSFRKGYWTFDMECYKKYRKVWGIYDCQQPMLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKNAISIAEDEEWKRIRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKHVFGAYSMDVITSTSFGVSIDSLNNPQDPFVENTKKLLRFNPLDPFVLSIKVFPFLTPILEALNITVFPRKVISFLTKSVKQIKEGRLKETQKHRVDFLQLMIDSQNSKDSETHKALSDLELMAQSIIFIFAGYETTSSVLSFIIYELATHPDVQQKVQKEIDTVLPNKAPPTYDTVLQLEYLDMVVNETLRLFPVAMRLERVCKKDVEINGMFIPKGVVVMIPSYVLHHDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALVNMKLALVRVLQNFSFKPCKETQIPLKLRFGGLLLTEKPIVLKAESRDETVSGA
  
Inhibitor
Name:
BDBM50508419
Synonyms:
CHEMBL4471264
Type:
Small organic molecule
Emp. Form.:
C22H20ClN3O2
Mol. Mass.:
393.866
SMILES:
Cl.O=C1c2ccccc2C(=O)c2c(cccc12)-c1cnn(c1)C1CCNCC1
Structure:
Search PDB for entries with ligand similarity: