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BDBM50255012 5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difluoro-2-(2-fluoro-4-iodophenylamino)benzoic acid::CHEMBL465465

SMILES: CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1

InChI Key: InChIKey=FHSZADDMYZNJFY-UHFFFAOYSA-N

Data: 13 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50255012   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to SRC (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to ABL (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to LCK (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to FGFR1 (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Ephrin receptor


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to ECK (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MST2


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to MST2 (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 9 (MLK1)


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to MAP3K9 (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to BTK (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Dual specificty protein kinase CLK1


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CLK1 (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor R1


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to TRAK-A (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to PKC beta2 (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50255012
PNG
(5-((4-(methylsulfonyl)benzylamino)methyl)-3,4-difl...)
Show SMILES CS(=O)(=O)c1ccc(CNCc2cc(C(O)=O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
Show InChI InChI=1S/C22H18F3IN2O4S/c1-33(31,32)15-5-2-12(3-6-15)10-27-11-13-8-16(22(29)30)21(20(25)19(13)24)28-18-7-4-14(26)9-17(18)23/h2-9,27-28H,10-11H2,1H3,(H,29,30)
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n/an/a 1.80E+4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to VEGFR2 (unknown origin)


Bioorg Med Chem Lett 19: 226-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.108
BindingDB Entry DOI: 10.7270/Q22F7N98
More data for this
Ligand-Target Pair