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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 818.8
BDBM277676
Wt: 817.9
BDBM277677

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 11 hits in this display   
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
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM277676
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy-3-...)
Show SMILES COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)n2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C40H46N6O11S/c1-40(2,3)25-19-32(37(53-5)33(20-25)46-58(6,50)51)44-39(49)43-31-11-12-34(30-10-8-7-9-29(30)31)57-35-13-14-41-38(45-35)42-26-21-27(52-4)23-28(22-26)56-18-17-54-15-16-55-24-36(47)48/h7-14,19-23,46H,15-18,24H2,1-6H3,(H,47,48)(H,41,42,45)(H2,43,44,49)
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n/an/a 8n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that descri...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM277677
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy)-3...)
Show SMILES COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C41H47N5O11S/c1-41(2,3)26-19-34(39(53-5)35(20-26)46-58(6,50)51)45-40(49)44-33-11-12-36(32-10-8-7-9-31(32)33)57-28-13-14-42-37(24-28)43-27-21-29(52-4)23-30(22-27)56-18-17-54-15-16-55-25-38(47)48/h7-14,19-24,46H,15-18,25H2,1-6H3,(H,42,43)(H,47,48)(H2,44,45,49)
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n/an/a 10.8n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
PBMCs from healthy subjects are separated from whole blood using a density gradient (Lymphoprep, Axis-Shield Healthcare). Cells are added to a 96 wel...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM277677
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy)-3...)
Show SMILES COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C41H47N5O11S/c1-41(2,3)26-19-34(39(53-5)35(20-26)46-58(6,50)51)45-40(49)44-33-11-12-36(32-10-8-7-9-31(32)33)57-28-13-14-42-37(24-28)43-27-21-29(52-4)23-30(22-27)56-18-17-54-15-16-55-25-38(47)48/h7-14,19-24,46H,15-18,25H2,1-6H3,(H,42,43)(H,47,48)(H2,44,45,49)
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n/an/a 12n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that descri...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM277676
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy-3-...)
Show SMILES COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)n2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C40H46N6O11S/c1-40(2,3)25-19-32(37(53-5)33(20-25)46-58(6,50)51)44-39(49)43-31-11-12-34(30-10-8-7-9-29(30)31)57-35-13-14-41-38(45-35)42-26-21-27(52-4)23-28(22-26)56-18-17-54-15-16-55-24-36(47)48/h7-14,19-23,46H,15-18,24H2,1-6H3,(H,47,48)(H,41,42,45)(H2,43,44,49)
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n/an/a 14n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that descri...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM277677
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy)-3...)
Show SMILES COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C41H47N5O11S/c1-41(2,3)26-19-34(39(53-5)35(20-26)46-58(6,50)51)45-40(49)44-33-11-12-36(32-10-8-7-9-31(32)33)57-28-13-14-42-37(24-28)43-27-21-29(52-4)23-30(22-27)56-18-17-54-15-16-55-25-38(47)48/h7-14,19-24,46H,15-18,25H2,1-6H3,(H,42,43)(H,47,48)(H2,44,45,49)
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n/an/a 17.3n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
PBMCs from healthy subjects are separated from whole blood using a density gradient (Lymphoprep, Axis-Shield Healthcare). Cells are added to a 96 wel...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM277677
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy)-3...)
Show SMILES COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C41H47N5O11S/c1-41(2,3)26-19-34(39(53-5)35(20-26)46-58(6,50)51)45-40(49)44-33-11-12-36(32-10-8-7-9-31(32)33)57-28-13-14-42-37(24-28)43-27-21-29(52-4)23-30(22-27)56-18-17-54-15-16-55-25-38(47)48/h7-14,19-24,46H,15-18,25H2,1-6H3,(H,42,43)(H,47,48)(H2,44,45,49)
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n/an/a 18n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
The inhibitory activities of compounds of the invention against c-Src and Syk enzymes (Invitrogen), are evaluated in a similar fashion to that descri...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM277677
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy)-3...)
Show SMILES COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C41H47N5O11S/c1-41(2,3)26-19-34(39(53-5)35(20-26)46-58(6,50)51)45-40(49)44-33-11-12-36(32-10-8-7-9-31(32)33)57-28-13-14-42-37(24-28)43-27-21-29(52-4)23-30(22-27)56-18-17-54-15-16-55-25-38(47)48/h7-14,19-24,46H,15-18,25H2,1-6H3,(H,42,43)(H,47,48)(H2,44,45,49)
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n/an/a 23n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
The inhibitory activities of test compounds against the p38 MAPKα isoform (MAPK14: Invitrogen) are evaluated indirectly by determining the level...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM277676
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy-3-...)
Show SMILES COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)n2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C40H46N6O11S/c1-40(2,3)25-19-32(37(53-5)33(20-25)46-58(6,50)51)44-39(49)43-31-11-12-34(30-10-8-7-9-29(30)31)57-35-13-14-41-38(45-35)42-26-21-27(52-4)23-28(22-26)56-18-17-54-15-16-55-24-36(47)48/h7-14,19-23,46H,15-18,24H2,1-6H3,(H,47,48)(H,41,42,45)(H2,43,44,49)
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n/an/a 23n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
The inhibitory activities of test compounds against the p38 MAPKα isoform (MAPK14: Invitrogen) are evaluated indirectly by determining the level...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens (Human))
BDBM277676
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy-3-...)
Show SMILES COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)n2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C40H46N6O11S/c1-40(2,3)25-19-32(37(53-5)33(20-25)46-58(6,50)51)44-39(49)43-31-11-12-34(30-10-8-7-9-29(30)31)57-35-13-14-41-38(45-35)42-26-21-27(52-4)23-28(22-26)56-18-17-54-15-16-55-24-36(47)48/h7-14,19-23,46H,15-18,24H2,1-6H3,(H,47,48)(H,41,42,45)(H2,43,44,49)
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n/an/a 24.6n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
PBMCs from healthy subjects are separated from whole blood using a density gradient (Lymphoprep, Axis-Shield Healthcare). Cells are added to a 96 wel...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
Interferon gamma receptor 1


(Homo sapiens (Human))
BDBM277677
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy)-3...)
Show SMILES COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)ccn2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C41H47N5O11S/c1-41(2,3)26-19-34(39(53-5)35(20-26)46-58(6,50)51)45-40(49)44-33-11-12-36(32-10-8-7-9-31(32)33)57-28-13-14-42-37(24-28)43-27-21-29(52-4)23-30(22-27)56-18-17-54-15-16-55-25-38(47)48/h7-14,19-24,46H,15-18,25H2,1-6H3,(H,42,43)(H,47,48)(H2,44,45,49)
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US Patent
n/an/a 31.8n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
PBMCs from healthy subjects are separated from whole blood using a density gradient (Lymphoprep, Axis-Shield Healthcare). Cells are added to a 96 wel...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair
Interferon gamma receptor 1


(Homo sapiens (Human))
BDBM277676
PNG
(2-(2-(2-(3-((4-((4-(3-(5-(tert-Butyl)-2-methoxy-3-...)
Show SMILES COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(cc(NS(C)(=O)=O)c4OC)C(C)(C)C)c4ccccc34)n2)cc(OCCOCCOCC(O)=O)c1
Show InChI InChI=1S/C40H46N6O11S/c1-40(2,3)25-19-32(37(53-5)33(20-25)46-58(6,50)51)44-39(49)43-31-11-12-34(30-10-8-7-9-29(30)31)57-35-13-14-41-38(45-35)42-26-21-27(52-4)23-28(22-26)56-18-17-54-15-16-55-24-36(47)48/h7-14,19-23,46H,15-18,24H2,1-6H3,(H,47,48)(H,41,42,45)(H2,43,44,49)
PDB

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GoogleScholar
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US Patent
n/an/a 39.4n/an/an/an/an/an/a



Respivert Limited; Topivert Pharma Limited

US Patent


Assay Description
PBMCs from healthy subjects are separated from whole blood using a density gradient (Lymphoprep, Axis-Shield Healthcare). Cells are added to a 96 wel...


US Patent US10072034 (2018)

More data for this
Ligand-Target Pair