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PubMed code 31129452

Compile data set for download or QSAR
Found 10 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
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50513279
PNG
(CHEMBL4554455)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)SCCN(C)C)ncc1C(F)(F)F
Show InChI InChI=1S/C29H33F3N8O2S2/c1-33-25(41)21-6-4-5-7-23(21)36-24-22(29(30,31)32)18-34-27(37-24)35-20-10-8-19(9-11-20)26(42)39-12-14-40(15-13-39)28(43)44-17-16-38(2)3/h4-11,18H,12-17H2,1-3H3,(H,33,41)(H2,34,35,36,37)
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n/an/a 0.0700n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Gl...


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM418817
PNG
(N-methyl-4-({4-[({3- [methyl(methylsulfonyl)amino]...)
Show SMILES CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)S(C)(=O)=O)n2)C(F)(F)F)cc1
Show InChI InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
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n/an/a 0.600n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAK


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50318884
PNG
(CHEMBL1084546 | CHEMBL2430359 | N-methyl-N-(3-((2-...)
Show SMILES CN(c1ncccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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n/an/a 1.5n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant FAK (410 to 689 residues) (unknown origin) using Poly (4:1 Glu, Tyr) peptide as substrate enzyme pretreated with substrate ...


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50269948
PNG
(6-(4-(3-(methylsulfonyl)benzylamino)-5-(trifluorom...)
Show SMILES CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1
Show InChI InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)
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n/an/a 4n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant FAK (410 to 689 residues) (unknown origin) using Poly (4:1 Glu, Tyr) peptide as substrate enzyme pretreated with substrate ...


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50334594
PNG
(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)p...)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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n/an/a 5.5n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin)


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50513276
PNG
(CHEMBL4469292)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)SCCN(C)C)ncc1Cl
Show InChI InChI=1S/C28H33ClN8O2S2/c1-30-25(38)21-6-4-5-7-23(21)33-24-22(29)18-31-27(34-24)32-20-10-8-19(9-11-20)26(39)36-12-14-37(15-13-36)28(40)41-17-16-35(2)3/h4-11,18H,12-17H2,1-3H3,(H,30,38)(H2,31,32,33,34)
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n/an/a 8.60n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Gl...


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50513280
PNG
(CHEMBL4438250)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)SCCN(C)C)ncc1F
Show InChI InChI=1S/C28H33FN8O2S2/c1-30-25(38)21-6-4-5-7-23(21)33-24-22(29)18-31-27(34-24)32-20-10-8-19(9-11-20)26(39)36-12-14-37(15-13-36)28(40)41-17-16-35(2)3/h4-11,18H,12-17H2,1-3H3,(H,30,38)(H2,31,32,33,34)
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n/an/a 33n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Gl...


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50513278
PNG
(CHEMBL4458861)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)SCCN(C)C)ncc1C
Show InChI InChI=1S/C29H36N8O2S2/c1-20-19-31-28(34-25(20)33-24-8-6-5-7-23(24)26(38)30-2)32-22-11-9-21(10-12-22)27(39)36-13-15-37(16-14-36)29(40)41-18-17-35(3)4/h5-12,19H,13-18H2,1-4H3,(H,30,38)(H2,31,32,33,34)
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n/an/a 175n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Gl...


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50513277
PNG
(CHEMBL4453262)
Show SMILES CNC(=O)c1ccccc1Nc1ccnc(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)SCCN(C)C)n1
Show InChI InChI=1S/C28H34N8O2S2/c1-29-25(37)22-6-4-5-7-23(22)32-24-12-13-30-27(33-24)31-21-10-8-20(9-11-21)26(38)35-14-16-36(17-15-35)28(39)40-19-18-34(2)3/h4-13H,14-19H2,1-3H3,(H,29,37)(H2,30,31,32,33)
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n/an/a 316n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Gl...


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50513281
PNG
(CHEMBL4590434)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)SCCN(C)C)ncc1OC
Show InChI InChI=1S/C29H36N8O3S2/c1-30-26(38)22-7-5-6-8-23(22)33-25-24(40-4)19-31-28(34-25)32-21-11-9-20(10-12-21)27(39)36-13-15-37(16-14-36)29(41)42-18-17-35(2)3/h5-12,19H,13-18H2,1-4H3,(H,30,38)(H2,31,32,33,34)
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n/an/a 507n/an/an/an/an/an/a



Peking University Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Gl...


Eur J Med Chem 177: 32-46 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.048
BindingDB Entry DOI: 10.7270/Q2XS5ZQT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%