Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetCytochrome P450 2C9
LigandBDBM50029559
Substrate/Competitorn/a
Meas. Tech.ChEMBL_583358 (CHEMBL1053351)
IC50 0.500000±n/a nM
Citation Hutchinson, JHLi, YArruda, JMBaccei, CBain, GChapman, CCorrea, LDarlington, JKing, CDLee, CLorrain, DProdanovich, PRong, HSantini, AStock, NPrasit, PEvans, JF 5-lipoxygenase-activating protein inhibitors: development of 3-[3-tert-butylsulfanyl-1-[4-(6-methoxy-pyridin-3-yl)-benzyl]-5-(pyridin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid (AM103). J Med Chem52:5803-15 (2009) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Cytochrome P450 2C9
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:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKV
YGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKW
KEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICS
IIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFM
KSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTE
TTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYID
LLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFK
KSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVP
PFYQLCFIPV
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50029559
n/a
NameBDBM50029559
Synonyms:2-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2-methyl-propionic acid | 3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid | 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid | 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID | 3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethyl-propionic acid | CHEMBL16596 | L-686708 | MK-591
TypeSmall organic molecule
Emp. Form.C34H35ClN2O3S
Mol. Mass.587.171
SMILESCC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: