Reaction Details Report a problem with these data
Target
Cytochrome P450 2C8
Ligand
BDBM190404
Substrate
US9180183, DBF
Meas. Tech.
Fluorescent High Throughput P450 Assays
Temperature
310.15±n/a K
IC50
>100000±0.0 nM
Comments
extracted
Citation
 Maj, R; Pattarino, F; Mura, E; Barberis, A Phospholipid drug analogs US Patent  US9180183 Publication Date 11/10/2015 
Target
Name:
Cytochrome P450 2C8
Synonyms:
CP2C8_HUMAN | CYP2C8 | CYPIIC8 | Cytochrome P450 2C8 (CYP2C8) | P450 IIC2 | P450 MP-12/MP-20 | P450 form 1 | S-mephenytoin 4-hydroxylase
Type:
Protein
Mol. Mass.:
55839.23
Organism:
Homo sapiens (Human)
Description:
P10632
Residue:
490
Sequence:
MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDICKSFTNFSKVYGPVFTVYFGMNPIVVFHGYEAVKEALIDNGEEFSGRGNSPISQRITKGLGIISSNGKRWKEIRRFSLTTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICSVVFQKRFDYKDQNFLTLMKRFNENFRILNSPWIQVCNNFPLLIDCFPGTHNKVLKNVALTRSYIREKVKEHQASLDVNNPRDFIDCFLIKMEQEKDNQKSEFNIENLVGTVADLFVAGTETTSTTLRYGLLLLLKHPEVTAKVQEEIDHVIGRHRSPCMQDRSHMPYTDAVVHEIQRYSDLVPTGVPHAVTTDTKFRNYLIPKGTTIMALLTSVLHDDKEFPNPNIFDPGHFLDKNGNFKKSDYFMPFSAGKRICAGEGLARMELFLFLTTILQNFNLKSVDDLKNLNTTAVTKGIVSLPPSYQICFIPV
  
Inhibitor
Name:
BDBM190404
Synonyms:
US9180183, SC12
Type:
Small organic molecule
Emp. Form.:
C45H73N6O12P
Mol. Mass.:
921.0679
SMILES:
CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Structure:
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Substrate
Name:
BDBM189325
Synonyms:
US9173935, DBF
Type:
Substrate
Emp. Form.:
C34H24O5
Mol. Mass.:
512.5514
SMILES:
O=C(OCc1ccccc1)c1ccccc1-c1c2ccc(OCc3ccccc3)cc2oc2cc(=O)ccc12 |(1.79,-.11,;3.12,.66,;4.45,1.43,;5.79,.66,;7.12,1.43,;7.12,2.97,;8.46,3.74,;9.79,2.97,;9.79,1.43,;8.46,.66,;1.79,1.43,;1.79,2.97,;.45,3.74,;-.88,2.97,;-.88,1.43,;.45,.66,;.45,-.88,;1.79,-1.65,;3.12,-.88,;4.45,-1.65,;4.45,-3.19,;5.79,-3.96,;7.12,-3.19,;8.46,-3.96,;8.46,-5.5,;9.79,-6.27,;11.12,-5.5,;11.12,-3.96,;9.79,-3.19,;3.12,-3.96,;1.79,-3.19,;.45,-3.96,;-.88,-3.19,;-2.21,-3.96,;-3.55,-3.19,;-4.88,-3.96,;-3.55,-1.65,;-2.21,-.88,;-.88,-1.65,)|
Structure:
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