Reaction Details Report a problem with these data
Target
Cytochrome P450 2E1
Ligand
BDBM189322
Substrate
US9173935, MFC
Meas. Tech.
Fluorescent High Throughput P450 Assay
IC50
9.2e+3±100 nM
Citation
 Maj, R; Pattarino, F; Mura, E; Barberis, A Phospholipid drug analogs US Patent  US9173935 Publication Date 11/3/2015 
Target
Name:
Cytochrome P450 2E1
Synonyms:
CP2E1_HUMAN | CYP2E | CYP2E1 | Cytochrome P450 2E1 (CYP2E1)
Type:
Enzyme
Mol. Mass.:
56860.34
Organism:
Homo sapiens (Human)
Description:
P05181
Residue:
493
Sequence:
MSALGVTVALLVWAAFLLLVSMWRQVHSSWNLPPGPFPLPIIGNLFQLELKNIPKSFTRLAQRFGPVFTLYVGSQRMVVMHGYKAVKEALLDYKDEFSGRGDLPAFHAHRDRGIIFNNGPTWKDIRRFSLTTLRNYGMGKQGNESRIQREAHFLLEALRKTQGQPFDPTFLIGCAPCNVIADILFRKHFDYNDEKFLRLMYLFNENFHLLSTPWLQLYNNFPSFLHYLPGSHRKVIKNVAEVKEYVSERVKEHHQSLDPNCPRDLTDCLLVEMEKEKHSAERLYTMDGITVTVADLFFAGTETTSTTLRYGLLILMKYPEIEEKLHEEIDRVIGPSRIPAIKDRQEMPYMDAVVHEIQRFITLVPSNLPHEATRDTIFRGYLIPKGTVVVPTLDSVLYDNQEFPDPEKFKPEHFLNENGKFKYSDYFKPFSTGKRVCAGEGLARMELFLLLCAILQHFNLKPLVDPKDIDLSPIHIGFGCIPPRYKLCVIPRS
  
Inhibitor
Name:
BDBM189322
Synonyms:
US9173935, SC12
Type:
Small organic molecule
Emp. Form.:
C46H75N6O11P
Mol. Mass.:
919.0951
SMILES:
CCCCCCCCCCCC(=O)OCC(CCP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Structure:
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Substrate
Name:
BDBM21171
Synonyms:
7-methoxy-4-(trifluoromethyl)-2H-chromen-2-one | 7-methoxy-4-trifluoromethylcoumarin | MFC
Type:
Small organic molecule
Emp. Form.:
C11H7F3O3
Mol. Mass.:
244.1667
SMILES:
COc1ccc2c(cc(=O)oc2c1)C(F)(F)F
Structure:
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