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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase BTK' and Ligand = 'BDBM194087'   
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 BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay


J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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n/an/a 5.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114009
BindingDB Entry DOI: 10.7270/Q2ZK5MN1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...


J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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n/an/a 29n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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n/an/a 60n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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PC cid
PC sid
UniChem
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n/an/a 103n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr fol...


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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n/an/a 132n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by a...


J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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PC cid
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UniChem
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n/an/a 312n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood derived-basophils assessed as suppression of IgE mediated-FcepsilonR ligation-stimulated CD63 expression


J Med Chem 61: 2227-2245 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01712
BindingDB Entry DOI: 10.7270/Q2H134F7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
PDB
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PC cid
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n/an/a 363n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BTK in human basophils assessed as reduction in anti-IgE mouse IgG1 antibody Le2-stimulated CD63 expression on basophil preincubated fo...


J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM194087
PNG
(US20230364079, Example Tirabrutinib | US9199997, 9...)
Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r|
Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
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PC cid
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n/an/an/a 14n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to DNA-tagged recombinant BTK (unknown origin) measured after 1 hr by biotinylated-ligand affinity bead-based qPCR analysis


J Med Chem 63: 5102-5118 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01916
BindingDB Entry DOI: 10.7270/Q2GB27FW
More data for this
Ligand-Target Pair