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PubMed code 21316218

Compile data set for download or QSAR
Found 5 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 3A


(Homo sapiens (human))
BDBM50338038
PNG
(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-h...)
Show SMILES OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 1795-801 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.062
BindingDB Entry DOI: 10.7270/Q2R49R27
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50338038
PNG
(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-h...)
Show SMILES OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
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PubMed
n/an/an/a 8.70n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to MEK1 by surface plasmon resonance in absence of ATP


Bioorg Med Chem Lett 21: 1795-801 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.062
BindingDB Entry DOI: 10.7270/Q2R49R27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/an/a 0.400n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to MEK1 by surface plasmon resonance in presence of ATP


Bioorg Med Chem Lett 21: 1795-801 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.062
BindingDB Entry DOI: 10.7270/Q2R49R27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50338038
PNG
(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-h...)
Show SMILES OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
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Article
PubMed
n/an/an/a 0.240n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to MEK1 by surface plasmon resonance in presence of ATP


Bioorg Med Chem Lett 21: 1795-801 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.062
BindingDB Entry DOI: 10.7270/Q2R49R27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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PubMed
n/an/an/a 31n/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Binding affinity to MEK1 by surface plasmon resonance in absence of ATP


Bioorg Med Chem Lett 21: 1795-801 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.062
BindingDB Entry DOI: 10.7270/Q2R49R27
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%