BindingDB logo
myBDB logout

PubMed code 24044938

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50441620
PNG
(CHEMBL2437199)
Show SMILES CNC(=O)N1CCN(CCN1)c1ccc(cc1F)N1C[C@H](CNC(=S)OC)OC1=O |r|
Show InChI InChI=1S/C18H25FN6O4S/c1-20-16(26)25-8-7-23(6-5-22-25)15-4-3-12(9-14(15)19)24-11-13(29-18(24)27)10-21-17(30)28-2/h3-4,9,13,22H,5-8,10-11H2,1-2H3,(H,20,26)(H,21,30)/t13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as tolbutamide hydroxylation after 20 mins by LC/MS/MS analysis

Eur J Med Chem 69: 262-77 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.002
BindingDB Entry DOI: 10.7270/Q2DJ5H39
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50441621
PNG
(CHEMBL2437330)
Show SMILES COC(=S)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCNN(CC2)C(=O)C(F)F)c(F)c1 |r|
Show InChI InChI=1S/C18H22F3N5O4S/c1-29-17(31)22-9-12-10-25(18(28)30-12)11-2-3-14(13(19)8-11)24-5-4-23-26(7-6-24)16(27)15(20)21/h2-3,8,12,15,23H,4-7,9-10H2,1H3,(H,22,31)/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader analysis

Eur J Med Chem 69: 262-77 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.002
BindingDB Entry DOI: 10.7270/Q2DJ5H39
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50441620
PNG
(CHEMBL2437199)
Show SMILES CNC(=O)N1CCN(CCN1)c1ccc(cc1F)N1C[C@H](CNC(=S)OC)OC1=O |r|
Show InChI InChI=1S/C18H25FN6O4S/c1-20-16(26)25-8-7-23(6-5-22-25)15-4-3-12(9-14(15)19)24-11-13(29-18(24)27)10-21-17(30)28-2/h3-4,9,13,22H,5-8,10-11H2,1-2H3,(H,20,26)(H,21,30)/t13-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation after 20 mins by LC/MS/MS analysis

Eur J Med Chem 69: 262-77 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.002
BindingDB Entry DOI: 10.7270/Q2DJ5H39
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50441621
PNG
(CHEMBL2437330)
Show SMILES COC(=S)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCNN(CC2)C(=O)C(F)F)c(F)c1 |r|
Show InChI InChI=1S/C18H22F3N5O4S/c1-29-17(31)22-9-12-10-25(18(28)30-12)11-2-3-14(13(19)8-11)24-5-4-23-26(7-6-24)16(27)15(20)21/h2-3,8,12,15,23H,4-7,9-10H2,1H3,(H,22,31)/t12-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation after 20 mins by LC/MS/MS analysis

Eur J Med Chem 69: 262-77 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.002
BindingDB Entry DOI: 10.7270/Q2DJ5H39
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50441621
PNG
(CHEMBL2437330)
Show SMILES COC(=S)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCNN(CC2)C(=O)C(F)F)c(F)c1 |r|
Show InChI InChI=1S/C18H22F3N5O4S/c1-29-17(31)22-9-12-10-25(18(28)30-12)11-2-3-14(13(19)8-11)24-5-4-23-26(7-6-24)16(27)15(20)21/h2-3,8,12,15,23H,4-7,9-10H2,1H3,(H,22,31)/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as tolbutamide hydroxylation after 20 mins by LC/MS/MS analysis

Eur J Med Chem 69: 262-77 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.002
BindingDB Entry DOI: 10.7270/Q2DJ5H39
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50441620
PNG
(CHEMBL2437199)
Show SMILES CNC(=O)N1CCN(CCN1)c1ccc(cc1F)N1C[C@H](CNC(=S)OC)OC1=O |r|
Show InChI InChI=1S/C18H25FN6O4S/c1-20-16(26)25-8-7-23(6-5-22-25)15-4-3-12(9-14(15)19)24-11-13(29-18(24)27)10-21-17(30)28-2/h3-4,9,13,22H,5-8,10-11H2,1-2H3,(H,20,26)(H,21,30)/t13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader analysis

Eur J Med Chem 69: 262-77 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.002
BindingDB Entry DOI: 10.7270/Q2DJ5H39
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%