Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50527831
Substrate
n/a
Meas. Tech.
ChEMBL_2241755 (CHEMBL5155965)
IC50
14400±n/a nM
Citation
 Tosh, DK; Salmaso, V; Campbell, RG; Rao, H; Bitant, A; Pottie, E; Stove, CP; Liu, N; Gavrilova, O; Gao, ZG; Auchampach, JA; Jacobson, KA A Eur J Med Chem 228:0 (2022) [PubMed] 
Target
Name:
Cytochrome P450 2C9
Synonyms:
CP2C9_HUMAN | CYP2C9 | CYP2C10 | (R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | 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:
Human
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50527831
Synonyms:
CHEMBL4571380
Type:
Small organic molecule
Emp. Form.:
C28H27N5O4
Mol. Mass.:
497.56
SMILES:
[H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccc(O)c(OC)c3)nc(nc12)C#Cc1ccccc1 |r|
Structure:
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