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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase BTK' and Ligand = 'BDBM50388183'   
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))
BDBM50388183
PNG
(CHEMBL2057915)
Show SMILES CN1CCN(C)C(=O)[C@H]1c1ccc(Nc2nc(cn(C)c2=O)-c2cccc(NC(=O)c3cc4CCCCc4s3)c2C)cc1 |r|
Show InChI InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BTK by enzymatic assay


J Med Chem 55: 4539-50 (2012)


Article DOI: 10.1021/jm300035p
BindingDB Entry DOI: 10.7270/Q27H1KMF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388183
PNG
(CHEMBL2057915)
Show SMILES CN1CCN(C)C(=O)[C@H]1c1ccc(Nc2nc(cn(C)c2=O)-c2cccc(NC(=O)c3cc4CCCCc4s3)c2C)cc1 |r|
Show InChI InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by Lanthascreen method


Bioorg Med Chem Lett 25: 1333-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.032
BindingDB Entry DOI: 10.7270/Q26Q1ZXS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388183
PNG
(CHEMBL2057915)
Show SMILES CN1CCN(C)C(=O)[C@H]1c1ccc(Nc2nc(cn(C)c2=O)-c2cccc(NC(=O)c3cc4CCCCc4s3)c2C)cc1 |r|
Show InChI InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by Lanthascreen assay


Bioorg Med Chem Lett 26: 575-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.076
BindingDB Entry DOI: 10.7270/Q2222WMH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Mus musculus)
BDBM50388183
PNG
(CHEMBL2057915)
Show SMILES CN1CCN(C)C(=O)[C@H]1c1ccc(Nc2nc(cn(C)c2=O)-c2cccc(NC(=O)c3cc4CCCCc4s3)c2C)cc1 |r|
Show InChI InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes preincubated for 60 mins before F(ab')2 anti-mouse IgM measured after ...


Bioorg Med Chem Lett 25: 1333-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.032
BindingDB Entry DOI: 10.7270/Q26Q1ZXS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388183
PNG
(CHEMBL2057915)
Show SMILES CN1CCN(C)C(=O)[C@H]1c1ccc(Nc2nc(cn(C)c2=O)-c2cccc(NC(=O)c3cc4CCCCc4s3)c2C)cc1 |r|
Show InChI InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
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n/an/an/an/a 380n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood B-cells assessed as inhibition of both anti-IgD-stimulated CD69 expression


Bioorg Med Chem Lett 25: 1333-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.032
BindingDB Entry DOI: 10.7270/Q26Q1ZXS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388183
PNG
(CHEMBL2057915)
Show SMILES CN1CCN(C)C(=O)[C@H]1c1ccc(Nc2nc(cn(C)c2=O)-c2cccc(NC(=O)c3cc4CCCCc4s3)c2C)cc1 |r|
Show InChI InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
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n/an/an/an/a 350n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood basophils assessed as inhibition of both anti-IgE-stimulated CD63 expression


Bioorg Med Chem Lett 25: 1333-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.032
BindingDB Entry DOI: 10.7270/Q26Q1ZXS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)