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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase BTK' and Ligand = 'BDBM50459553'   
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))
BDBM50459553
PNG
(CHEMBL4209441)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
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UniChem
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n/an/a 0.390n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility s...


J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50459553
PNG
(CHEMBL4209441)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00926
BindingDB Entry DOI: 10.7270/Q23B641C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50459553
PNG
(CHEMBL4209441)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
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n/an/a 4.20n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift ...


J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50459553
PNG
(CHEMBL4209441)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
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n/an/a 13n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-stimulated B-cell activation by measuring CD86 expression


J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50459553
PNG
(CHEMBL4209441)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
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n/an/a 14n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of anti-IgM-stimulated BTK phosphorylation at Tyr223 in human Ramos cells pre-incubated for 1 hr followed by anti-IgM stimulation for 10 m...


J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50459553
PNG
(CHEMBL4209441)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
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n/an/a 19n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of anti-IgM-stimulated BTK phosphorylation at Tyr551 in human Ramos cells pre-incubated for 1 hr followed by anti-IgM stimulation for 10 m...


J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50459553
PNG
(CHEMBL4209441)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
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n/an/a 26n/an/an/an/an/an/a



Carna Biosciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of anti-IgM-stimulated BTK-mediated PLCgamma2 phosphorylation at Tyr1217 in human Ramos cells pre-incubated for 1 hr followed by anti-IgM ...


J Med Chem 61: 8917-8933 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01147
BindingDB Entry DOI: 10.7270/Q2ZS305M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50459553
PNG
(CHEMBL4209441)
Show SMILES Cn1cc(Nc2nc(N)nc(n2)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)cn1
Show InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
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PC cid
PC sid
UniChem
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n/an/a 90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00926
BindingDB Entry DOI: 10.7270/Q23B641C
More data for this
Ligand-Target Pair