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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase BTK' and Ligand = 'BDBM50123456'   
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))
BDBM50123456
PNG
(CHEMBL3621515 | US10266491, Comparative Example 10...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c1c(ccc(-c3cccc(NC(C)=O)c3C)c21)C(N)=O
Show InChI InChI=1S/C28H29N5O3/c1-16-19(5-4-6-23(16)30-17(2)34)20-9-10-22(27(29)35)26-25(20)21-8-7-18(15-24(21)31-26)28(36)33-13-11-32(3)12-14-33/h4-10,15,31H,11-14H2,1-3H3,(H2,29,35)(H,30,34)
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Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BTK


Bioorg Med Chem Lett 25: 4265-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.102
BindingDB Entry DOI: 10.7270/Q2251M17
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50123456
PNG
(CHEMBL3621515 | US10266491, Comparative Example 10...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c1c(ccc(-c3cccc(NC(C)=O)c3C)c21)C(N)=O
Show InChI InChI=1S/C28H29N5O3/c1-16-19(5-4-6-23(16)30-17(2)34)20-9-10-22(27(29)35)26-25(20)21-8-7-18(15-24(21)31-26)28(36)33-13-11-32(3)12-14-33/h4-10,15,31H,11-14H2,1-3H3,(H2,29,35)(H,30,34)
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US Patent
n/an/a 16n/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


J Med Chem 49: 4116-26 (2006)


BindingDB Entry DOI: 10.7270/Q26112M3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50123456
PNG
(CHEMBL3621515 | US10266491, Comparative Example 10...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c1c(ccc(-c3cccc(NC(C)=O)c3C)c21)C(N)=O
Show InChI InChI=1S/C28H29N5O3/c1-16-19(5-4-6-23(16)30-17(2)34)20-9-10-22(27(29)35)26-25(20)21-8-7-18(15-24(21)31-26)28(36)33-13-11-32(3)12-14-33/h4-10,15,31H,11-14H2,1-3H3,(H2,29,35)(H,30,34)
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US Patent
n/an/a 16n/an/an/an/an/an/a



Curacyte Chemistry GmbH



Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


J Med Chem 49: 4116-26 (2006)


BindingDB Entry DOI: 10.7270/Q26112M3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50123456
PNG
(CHEMBL3621515 | US10266491, Comparative Example 10...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c1c(ccc(-c3cccc(NC(C)=O)c3C)c21)C(N)=O
Show InChI InChI=1S/C28H29N5O3/c1-16-19(5-4-6-23(16)30-17(2)34)20-9-10-22(27(29)35)26-25(20)21-8-7-18(15-24(21)31-26)28(36)33-13-11-32(3)12-14-33/h4-10,15,31H,11-14H2,1-3H3,(H2,29,35)(H,30,34)
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 ATP (20 and...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HT2SG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50123456
PNG
(CHEMBL3621515 | US10266491, Comparative Example 10...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c1c(ccc(-c3cccc(NC(C)=O)c3C)c21)C(N)=O
Show InChI InChI=1S/C28H29N5O3/c1-16-19(5-4-6-23(16)30-17(2)34)20-9-10-22(27(29)35)26-25(20)21-8-7-18(15-24(21)31-26)28(36)33-13-11-32(3)12-14-33/h4-10,15,31H,11-14H2,1-3H3,(H2,29,35)(H,30,34)
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
A test compound was incubated with human recombinant Btk (100 nM) for 1.5 h at a concentration of 25 times the IC50 of Btk inhibition or 200 nM (whic...


US Patent US10676434 (2020)


BindingDB Entry DOI: 10.7270/Q2CN76Z8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50123456
PNG
(CHEMBL3621515 | US10266491, Comparative Example 10...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c1c(ccc(-c3cccc(NC(C)=O)c3C)c21)C(N)=O
Show InChI InChI=1S/C28H29N5O3/c1-16-19(5-4-6-23(16)30-17(2)34)20-9-10-22(27(29)35)26-25(20)21-8-7-18(15-24(21)31-26)28(36)33-13-11-32(3)12-14-33/h4-10,15,31H,11-14H2,1-3H3,(H2,29,35)(H,30,34)
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US Patent
n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 ATP (20 and...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2HT2SG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50123456
PNG
(CHEMBL3621515 | US10266491, Comparative Example 10...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c1c(ccc(-c3cccc(NC(C)=O)c3C)c21)C(N)=O
Show InChI InChI=1S/C28H29N5O3/c1-16-19(5-4-6-23(16)30-17(2)34)20-9-10-22(27(29)35)26-25(20)21-8-7-18(15-24(21)31-26)28(36)33-13-11-32(3)12-14-33/h4-10,15,31H,11-14H2,1-3H3,(H2,29,35)(H,30,34)
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US Patent
n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), A...


US Patent US10676434 (2020)


BindingDB Entry DOI: 10.7270/Q2CN76Z8
More data for this
Ligand-Target Pair