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Compile Data Set for Download or QSAR

Found 6 hits from CGI Pharmaceuticals   
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
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM36516
PNG
(4-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morp...)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOCC2)n1
Show InChI InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40)
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n/an/a 1.90 1.5n/an/an/a7.523



CGI Pharmaceuticals



Assay Description
Biochemical assay using Lanthascreen (human, full-lenght, C-terminal v5-His6 expressed in Sf9 cell) assay from Invitrogen.


Nat Chem Biol 7: 41-50 (2011)


Article DOI: 10.1038/nchembio.481
BindingDB Entry DOI: 10.7270/Q2B56H2T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM36521
PNG
(6-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morp...)
Show SMILES Cc1c(NC(=O)c2ccc(nc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOCC2)n1
Show InChI InChI=1S/C33H36N6O4/c1-21-25(7-6-8-26(21)37-30(40)23-11-14-28(34-19-23)33(2,3)4)27-20-38(5)32(42)29(36-27)35-24-12-9-22(10-13-24)31(41)39-15-17-43-18-16-39/h6-14,19-20H,15-18H2,1-5H3,(H,35,36)(H,37,40)
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n/an/a 650n/an/an/an/a7.523



CGI Pharmaceuticals



Assay Description
Biochemical assay using Lanthascreen (human, full-lenght, C-terminal v5-His6 expressed in Sf9 cell) assay from Invitrogen.


Nat Chem Biol 7: 41-50 (2011)


Article DOI: 10.1038/nchembio.481
BindingDB Entry DOI: 10.7270/Q2B56H2T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM36518
PNG
(CID46942382 | N-(2-Methyl-3-(4-methyl-6-((4-(morph...)
Show SMILES CC(=O)Nc1cccc(c1C)-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOCC2)n1
Show InChI InChI=1S/C25H27N5O4/c1-16-20(5-4-6-21(16)26-17(2)31)22-15-29(3)25(33)23(28-22)27-19-9-7-18(8-10-19)24(32)30-11-13-34-14-12-30/h4-10,15H,11-14H2,1-3H3,(H,26,31)(H,27,28)
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n/an/a 2.69E+3n/an/an/an/a7.523



CGI Pharmaceuticals



Assay Description
Biochemical assay using Lanthascreen (human, full-lenght, C-terminal v5-His6 expressed in Sf9 cell) assay from Invitrogen.


Nat Chem Biol 7: 41-50 (2011)


Article DOI: 10.1038/nchembio.481
BindingDB Entry DOI: 10.7270/Q2B56H2T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM36520
PNG
(3-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morp...)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOCC2)n1
Show InChI InChI=1S/C34H37N5O4/c1-22-27(10-7-11-28(22)37-31(40)24-8-6-9-25(20-24)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-14-12-23(13-15-26)32(41)39-16-18-43-19-17-39/h6-15,20-21H,16-19H2,1-5H3,(H,35,36)(H,37,40)
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n/an/a 3.14E+3n/an/an/an/a7.523



CGI Pharmaceuticals



Assay Description
Biochemical assay using Lanthascreen (human, full-lenght, C-terminal v5-His6 expressed in Sf9 cell) assay from Invitrogen.


Nat Chem Biol 7: 41-50 (2011)


Article DOI: 10.1038/nchembio.481
BindingDB Entry DOI: 10.7270/Q2B56H2T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM36517
PNG
(5-(3-Amino-2-methylphenyl)-1-methyl-3-((4-(morphol...)
Show SMILES Cc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOCC2)n1
Show InChI InChI=1S/C23H25N5O3/c1-15-18(4-3-5-19(15)24)20-14-27(2)23(30)21(26-20)25-17-8-6-16(7-9-17)22(29)28-10-12-31-13-11-28/h3-9,14H,10-13,24H2,1-2H3,(H,25,26)
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n/an/a 5.44E+3n/an/an/an/a7.523



CGI Pharmaceuticals



Assay Description
Biochemical assay using Lanthascreen (human, full-lenght, C-terminal v5-His6 expressed in Sf9 cell) assay from Invitrogen.


Nat Chem Biol 7: 41-50 (2011)


Article DOI: 10.1038/nchembio.481
BindingDB Entry DOI: 10.7270/Q2B56H2T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM36519
PNG
(5-(3-((4-(tert-Butyl)benzyl)amino)-2-methylphenyl)...)
Show SMILES Cc1c(NCc2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOCC2)n1
Show InChI InChI=1S/C34H39N5O3/c1-23-28(7-6-8-29(23)35-21-24-9-13-26(14-10-24)34(2,3)4)30-22-38(5)33(41)31(37-30)36-27-15-11-25(12-16-27)32(40)39-17-19-42-20-18-39/h6-16,22,35H,17-21H2,1-5H3,(H,36,37)
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n/an/a 9.06E+3n/an/an/an/a7.523



CGI Pharmaceuticals



Assay Description
Biochemical assay using Lanthascreen (human, full-lenght, C-terminal v5-His6 expressed in Sf9 cell) assay from Invitrogen.


Nat Chem Biol 7: 41-50 (2011)


Article DOI: 10.1038/nchembio.481
BindingDB Entry DOI: 10.7270/Q2B56H2T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)