Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50515571
Substrate
n/a
Meas. Tech.
ChEMBL_1861613 (CHEMBL4362469)
IC50
>10000±n/a nM
Citation
 Wang, A; Lv, K; Tao, Z; Gu, J; Fu, L; Liu, M; Wan, B; Franzblau, SG; Ma, C; Ma, X; Han, B; Wang, A; Xu, S; Lu, Y Identification of benzothiazinones containing an oxime functional moiety as new anti-tuberculosis agents. Eur J Med Chem 181:0 (2019) [PubMed]  Article 
Target
Name:
Cytochrome P450 2C9
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | CP2C9_HUMAN | CYP2C10 | CYP2C9 | CYPIIC9 | Cytochrome P450 2C9 (CYP2C9 ) | Cytochrome P450 2C9 (CYP2C9) | P-450MP | P450 MP-4/MP-8 | P450 PB-1 | S-mephenytoin 4-hydroxylase
Type:
Enzyme
Mol. Mass.:
55636.33
Organism:
Homo sapiens (Human)
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50515571
Synonyms:
CHEMBL4475126
Type:
Small organic molecule
Emp. Form.:
C21H24F3N5O4S
Mol. Mass.:
499.507
SMILES:
[#6]-[#8]\[#7]=[#6]-1/[#6]-[#6]-[#6](-[#6]-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-c2nc(=O)c3cc(cc(-[#7+](-[#8-])=O)c3s2)C(F)(F)F)-[#6]-[#6]-1
Structure:
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