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Compile Data Set for Download or QSAR

Found 1460 hits with Last Name = 'bentzien' and Initial = 'j'   
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))
BDBM303609
PNG
(US10138229, Example 121)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cn1)[C@H]1C[C@]2(C1)CCCN(C2)C(=O)C=C |r,wU:22.24,24.29,wD:24.34,(-4.74,1.91,;-4.74,.37,;-6.08,-.4,;-3.41,-.4,;-3.41,-1.94,;-4.74,-2.71,;-1.94,-2.42,;-1.04,-1.17,;-1.94,.07,;-1.54,1.56,;-2.63,2.65,;-2.24,4.14,;-.75,4.53,;-.35,6.02,;1.14,6.42,;2.23,5.33,;3.71,5.73,;4.11,7.22,;3.02,8.31,;1.54,7.91,;.34,3.45,;-.06,1.96,;-1.17,-3.75,;.31,-4.15,;-.08,-5.64,;-1.57,-5.24,;-.85,-6.97,;-.08,-8.31,;1.46,-8.31,;2.23,-6.97,;1.46,-5.64,;3.77,-6.97,;4.54,-8.31,;4.54,-5.64,;6.08,-5.64,)|
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n/an/a 0.200n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303606
PNG
(US10138229, Example 118 | US10138229, Example 119)
Show SMILES CC#CC(=O)N1CC[C@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cn2)C1 |r,wU:10.12,8.37,wD:8.7,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-2.95,3.48,;-2.55,4.97,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;.02,4.28,;-.38,2.79,;1.06,-5.29,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303652
PNG
(US10138229, Example 164)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(OCC(F)(F)F)cc2)C1 |r,wU:10.12,8.7,wD:8.35,(6.4,-5.83,;5.06,-6.6,;3.73,-7.37,;2.39,-8.14,;2.39,-9.68,;1.06,-7.37,;-.4,-7.85,;-1.31,-6.6,;-.4,-5.35,;-.01,-3.87,;-1.49,-3.47,;-1.89,-4.96,;-2.26,-2.13,;-1.36,-.89,;-2.26,.36,;-3.73,-.12,;-5.06,.65,;-5.06,2.19,;-6.4,-.12,;-3.73,-1.66,;-5.06,-2.43,;-1.86,1.84,;-.38,2.24,;.02,3.73,;-1.07,4.82,;-.67,6.31,;.82,6.71,;1.22,8.19,;.13,9.28,;2.7,8.59,;1.62,9.68,;-2.55,4.42,;-2.95,2.93,;1.06,-5.83,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression ...


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs


Bioorg Med Chem Lett 23: 6640-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.052
BindingDB Entry DOI: 10.7270/Q2DN46G5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.510n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.510n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs


Bioorg Med Chem Lett 21: 6842-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.018
BindingDB Entry DOI: 10.7270/Q2CV4J51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303642
PNG
(US10138229, Example 154)
Show SMILES COc1ccc(cc1)-c1nn([C@H]2C[C@]3(C2)CCN(C3)C(=O)C#CC)c(N)c1C(N)=O |r,wU:11.11,13.16,wD:13.20,(.82,8.19,;-.67,7.79,;-1.07,6.31,;.02,5.22,;-.38,3.73,;-1.86,3.33,;-2.95,4.42,;-2.55,5.91,;-2.26,1.84,;-1.36,.6,;-2.26,-.65,;-1.49,-1.98,;-.01,-2.38,;-.4,-3.87,;-1.89,-3.47,;-1.31,-5.11,;-.4,-6.36,;1.06,-5.88,;1.06,-4.34,;2.39,-6.65,;2.39,-8.19,;3.73,-5.88,;5.06,-5.11,;6.4,-4.34,;-3.73,-.17,;-5.06,-.94,;-3.73,1.37,;-5.06,2.14,;-5.06,3.68,;-6.4,1.37,)|
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n/an/a 0.600n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303639
PNG
(US10138229, Example 151)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccn3)cc2)C1 |r,wU:10.12,8.7,wD:8.37,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-.38,2.79,;.02,4.28,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.22,8.74,;2.7,9.14,;3.79,8.05,;3.4,6.56,;1.91,6.16,;-2.55,4.97,;-2.95,3.48,;1.06,-5.29,)|
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303586
PNG
(US10138229, Example 98)
Show SMILES CN(C)C\C=C\C(=O)N1CC[C@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 |r,wU:13.15,11.40,wD:11.10,(7.28,-7.01,;5.95,-7.78,;5.95,-9.32,;4.61,-7.01,;3.28,-7.78,;1.95,-7.01,;.61,-7.78,;.61,-9.32,;-.72,-7.01,;-2.19,-7.49,;-3.09,-6.24,;-2.19,-5,;-1.42,-3.66,;-2.75,-2.89,;-3.52,-4.23,;-3.15,-1.4,;-2.24,-.16,;-3.15,1.09,;-4.61,.61,;-5.95,1.38,;-5.95,2.92,;-7.28,.61,;-4.61,-.93,;-5.95,-1.7,;-2.75,2.57,;-1.26,2.97,;-.86,4.46,;-1.95,5.55,;-1.55,7.04,;-.07,7.44,;1.02,6.35,;2.51,6.75,;2.91,8.23,;1.82,9.32,;.33,8.92,;-3.44,5.15,;-3.84,3.66,;-.72,-5.47,)|
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n/an/a 0.700n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303528
PNG
(US10138229, Example 41)
Show SMILES CC#CC(=O)N1CC2(CC(C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1
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n/an/a 0.730n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303543
PNG
(US10138229, Example 54 | US10266513, Example 127)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
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n/an/a 0.730n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303521
PNG
(US10138229, Example 35)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CC2(C1)CN(C2)C(=O)C=C
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n/an/a 0.770n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303579
PNG
(US10138229, Example 91)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 |r,wU:10.12,8.7,wD:8.37,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-.38,2.79,;.02,4.28,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;-2.55,4.97,;-2.95,3.48,;1.06,-5.29,)|
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n/an/a 0.790n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303569
PNG
(US10138229, Example 81)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@H]1C[C@@]2(C1)CCN(C2)C(=O)C=C |r,wU:22.24,24.33,wD:24.29,(-4.39,2.74,;-4.39,1.2,;-5.73,.43,;-3.06,.43,;-3.06,-1.11,;-4.39,-1.88,;-1.6,-1.59,;-.69,-.34,;-1.6,.9,;-1.2,2.39,;.29,2.79,;.69,4.28,;-.4,5.36,;-0,6.85,;1.49,7.25,;2.57,6.16,;4.06,6.56,;4.46,8.05,;3.37,9.14,;1.88,8.74,;-1.89,4.97,;-2.29,3.48,;-.83,-2.92,;.66,-3.32,;.26,-4.81,;-1.22,-4.41,;-.64,-6.06,;.26,-7.3,;1.73,-6.83,;1.73,-5.29,;3.06,-7.6,;3.06,-9.14,;4.39,-6.83,;5.73,-7.6,)|
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n/an/a 0.790n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303588
PNG
(US10138229, Example 100)
Show SMILES CN(C)C\C=C\C(=O)N1CC2(CC(C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303585
PNG
(US10138229, Example 97)
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303638
PNG
(US10138229, Example 150)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)nc2)C1 |r,wU:10.12,8.7,wD:8.37,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-2.95,3.48,;-2.55,4.97,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;.02,4.28,;-.38,2.79,;1.06,-5.29,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303598
PNG
(US10138229, Example 110)
Show SMILES CC#CC(=O)N1CC2(CC(C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cn2)C1
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n/an/a 0.870n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303580
PNG
(US10138229, Example 92)
Show SMILES CC#CC(=O)N1CC[C@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 |r,wU:10.12,8.37,wD:8.7,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-.38,2.79,;.02,4.28,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;-2.55,4.97,;-2.95,3.48,;1.06,-5.29,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303628
PNG
(US10138229, Example 140)
Show SMILES CCCOc1ccc(cc1)-c1nn([C@H]2C[C@]3(C2)CCN(C3)C(=O)C#CC)c(N)c1C(N)=O |r,wU:13.13,15.18,wD:15.22,(2.7,9.14,;1.22,8.74,;.82,7.25,;-.67,6.85,;-1.07,5.36,;.02,4.28,;-.38,2.79,;-1.86,2.39,;-2.95,3.48,;-2.55,4.97,;-2.26,.9,;-1.36,-.34,;-2.26,-1.59,;-1.49,-2.92,;-.01,-3.32,;-.4,-4.81,;-1.89,-4.41,;-1.31,-6.06,;-.4,-7.3,;1.06,-6.83,;1.06,-5.29,;2.39,-7.6,;2.39,-9.14,;3.73,-6.83,;5.06,-6.06,;6.4,-5.29,;-3.73,-1.11,;-5.06,-1.88,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303655
PNG
(US10138229, Example 167)
Show SMILES CCOc1ccc(cc1)-c1nn([C@H]2C[C@]3(C2)CCN(C3)C(=O)C#CC)c(N)c1C(N)=O |r,wU:12.12,14.17,wD:14.21,(1.22,8.94,;.82,7.45,;-.67,7.05,;-1.07,5.56,;.02,4.47,;-.38,2.99,;-1.86,2.59,;-2.95,3.68,;-2.55,5.16,;-2.26,1.1,;-1.36,-.15,;-2.26,-1.39,;-1.49,-2.72,;-.01,-3.12,;-.4,-4.61,;-1.89,-4.21,;-1.31,-5.86,;-.4,-7.1,;1.06,-6.63,;1.06,-5.09,;2.39,-7.4,;2.39,-8.94,;3.73,-6.63,;5.06,-5.86,;6.4,-5.09,;-3.73,-.92,;-5.06,-1.69,;-3.73,.62,;-5.06,1.39,;-5.06,2.93,;-6.4,.62,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303616
PNG
(US10138229, Example 128)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(cc2)C(F)(F)F)C1 |r,wU:10.12,8.7,wD:8.33,(6.4,-4.89,;5.06,-5.66,;3.73,-6.43,;2.39,-7.2,;2.39,-8.74,;1.06,-6.43,;-.4,-6.9,;-1.31,-5.66,;-.4,-4.41,;-.01,-2.92,;-1.49,-2.53,;-1.89,-4.01,;-2.26,-1.19,;-1.36,.05,;-2.26,1.3,;-3.73,.82,;-5.06,1.59,;-5.06,3.13,;-6.4,.82,;-3.73,-.72,;-5.06,-1.49,;-1.86,2.79,;-.38,3.19,;.02,4.67,;-1.07,5.76,;-2.55,5.36,;-2.95,3.88,;-.67,7.25,;.82,7.65,;-1.76,8.34,;-.27,8.74,;1.06,-4.89,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303568
PNG
(US10138229, Example 80)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:22.24,24.29,wD:24.33,(-4.39,2.74,;-4.39,1.2,;-5.73,.43,;-3.06,.43,;-3.06,-1.11,;-4.39,-1.88,;-1.6,-1.59,;-.69,-.34,;-1.6,.9,;-1.2,2.39,;.29,2.79,;.69,4.28,;-.4,5.36,;-0,6.85,;1.49,7.25,;2.57,6.16,;4.06,6.56,;4.46,8.05,;3.37,9.14,;1.88,8.74,;-1.89,4.97,;-2.29,3.48,;-.83,-2.92,;.66,-3.32,;.26,-4.81,;-1.22,-4.41,;-.64,-6.06,;.26,-7.3,;1.73,-6.83,;1.73,-5.29,;3.06,-7.6,;3.06,-9.14,;4.39,-6.83,;5.73,-7.6,)|
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n/an/a 0.930n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50444205
PNG
(CHEMBL3093463)
Show SMILES CC[C@@H](Cn1cc(C#N)c2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl |r|
Show InChI InChI=1S/C19H18Cl2N4O2S/c1-2-14(11-25-10-12(9-22)15-5-3-4-6-18(15)25)24-28(26,27)19-16(21)7-13(20)8-17(19)23/h3-8,10,14,24H,2,11,23H2,1H3/t14-/m0/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay


Bioorg Med Chem Lett 23: 6640-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.052
BindingDB Entry DOI: 10.7270/Q2DN46G5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257806
PNG
((R)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...)
Show SMILES C[C@@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m1/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257805
PNG
(CHEMBL522871 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CC(C)CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C24H30N6O2S/c1-15(2)10-25-11-16-5-6-19-18(9-16)28-23(30(19)14-24(3,4)32)29-22(31)21-8-7-20(33-21)17-12-26-27-13-17/h5-9,12-13,15,25,32H,10-11,14H2,1-4H3,(H,26,27)(H,28,29,31)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257856
PNG
((S)-N-(5-((3,3-dimethylbutan-2-ylamino)methyl)-1-(...)
Show SMILES C[C@H](NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C26H34N6O2S/c1-16(25(2,3)4)27-12-17-7-8-20-19(11-17)30-24(32(20)15-26(5,6)34)31-23(33)22-10-9-21(35-22)18-13-28-29-14-18/h7-11,13-14,16,27,34H,12,15H2,1-6H3,(H,28,29)(H,30,31,33)/t16-/m0/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257699
PNG
(CHEMBL493928 | N-(5-((cyclohexylamino)methyl)-1-(2...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNC3CCCCC3)ccc12
Show InChI InChI=1S/C26H32N6O2S/c1-26(2,34)16-32-21-9-8-17(13-27-19-6-4-3-5-7-19)12-20(21)30-25(32)31-24(33)23-11-10-22(35-23)18-14-28-29-15-18/h8-12,14-15,19,27,34H,3-7,13,16H2,1-2H3,(H,28,29)(H,30,31,33)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257857
PNG
((S)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...)
Show SMILES C[C@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/m0/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257855
PNG
((R)-N-(5-(((3,3-dimethylbutan-2-yl)(methyl)amino)m...)
Show SMILES C[C@@H](N(C)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C(C)(C)C |r|
Show InChI InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/m1/s1
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50356050
PNG
(CHEMBL1911650)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(ccc2[nH]1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N2O2/c1-21(2,18-10-16(24)5-7-20(18)31-3)13-22(30,23(25,26)27)11-17-9-15-8-14(12-28)4-6-19(15)29-17/h4-10,29-30H,11,13H2,1-3H3/t22-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect ce...


Bioorg Med Chem Lett 21: 6842-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.018
BindingDB Entry DOI: 10.7270/Q2CV4J51
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257918
PNG
(CHEMBL522682 | N-(5-((3,5-dimethylmorpholino)methy...)
Show SMILES CC1COCC(C)N1Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C26H32N6O3S/c1-16-13-35-14-17(2)31(16)12-18-5-6-21-20(9-18)29-25(32(21)15-26(3,4)34)30-24(33)23-8-7-22(36-23)19-10-27-28-11-19/h5-11,16-17,34H,12-15H2,1-4H3,(H,27,28)(H,29,30,33)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257755
PNG
(CHEMBL493537 | N-(5-((benzylamino)methyl)-1-(2-hyd...)
Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNCc3ccccc3)ccc12
Show InChI InChI=1S/C27H28N6O2S/c1-27(2,35)17-33-22-9-8-19(14-28-13-18-6-4-3-5-7-18)12-21(22)31-26(33)32-25(34)24-11-10-23(36-24)20-15-29-30-16-20/h3-12,15-16,28,35H,13-14,17H2,1-2H3,(H,29,30)(H,31,32,34)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50257803
PNG
(CHEMBL521695 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...)
Show SMILES CN(Cc1cccnc1)Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1
Show InChI InChI=1S/C27H29N7O2S/c1-27(2,36)17-34-22-7-6-18(15-33(3)16-19-5-4-10-28-12-19)11-21(22)31-26(34)32-25(35)24-9-8-23(37-24)20-13-29-30-14-20/h4-14,36H,15-17H2,1-3H3,(H,29,30)(H,31,32,35)
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Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay


Bioorg Med Chem Lett 19: 1588-91 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.012
BindingDB Entry DOI: 10.7270/Q261106W
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303533
PNG
(US10138229, Example 44)
Show SMILES NC(=O)c1c(N)n(CCNC(=O)C=C)nc1-c1ccc(Oc2ccccc2)cc1
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303649
PNG
(US10138229, Example 161)
Show SMILES CCCOc1ccc(cc1F)-c1nn([C@H]2C[C@]3(C2)CCN(C3)C(=O)C#CC)c(N)c1C(N)=O |r,wU:14.14,16.19,wD:16.23,(2.7,9.14,;1.22,8.74,;.82,7.25,;-.67,6.85,;-1.07,5.36,;.02,4.28,;-.38,2.79,;-1.86,2.39,;-2.95,3.48,;-2.55,4.97,;-3.64,6.05,;-2.26,.9,;-1.36,-.34,;-2.26,-1.59,;-1.49,-2.92,;-.01,-3.32,;-.4,-4.81,;-1.89,-4.41,;-1.31,-6.06,;-.4,-7.3,;1.06,-6.83,;1.06,-5.29,;2.39,-7.6,;2.39,-9.14,;3.73,-6.83,;5.06,-6.06,;6.4,-5.29,;-3.73,-1.11,;-5.06,-1.88,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303605
PNG
(BDBM303608 | US10138229, Example 117)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cn1)[C@H]1C[C@@]2(C1)CCN(C2)C(=O)C=C |r,wU:22.24,24.33,wD:24.29,(-4.39,2.74,;-4.39,1.2,;-5.73,.43,;-3.06,.43,;-3.06,-1.11,;-4.39,-1.88,;-1.6,-1.59,;-.69,-.34,;-1.6,.9,;-1.2,2.39,;-2.29,3.48,;-1.89,4.97,;-.4,5.36,;-0,6.85,;1.49,7.25,;2.57,6.16,;4.06,6.56,;4.46,8.05,;3.37,9.14,;1.88,8.74,;.69,4.28,;.29,2.79,;-.83,-2.92,;.66,-3.32,;.26,-4.81,;-1.22,-4.41,;-.64,-6.06,;.26,-7.3,;1.73,-6.83,;1.73,-5.29,;3.06,-7.6,;3.06,-9.14,;4.39,-6.83,;5.73,-7.6,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303547
PNG
(US10138229, Example 58)
Show SMILES CC#CC(=O)N1CC2(CC(C2)c2nc(c(s2)C(N)=O)-c2ccc(Oc3ccccc3)cc2)C1
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303656
PNG
(US10138229, Example 168)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(OC(C)C)cc2)C1 |r,wU:10.12,8.7,wD:8.33,(6.4,-5.09,;5.06,-5.86,;3.73,-6.63,;2.39,-7.4,;2.39,-8.94,;1.06,-6.63,;-.4,-7.1,;-1.31,-5.86,;-.4,-4.61,;-.01,-3.12,;-1.49,-2.72,;-1.89,-4.21,;-2.26,-1.39,;-1.36,-.15,;-2.26,1.1,;-3.73,.62,;-5.06,1.39,;-5.06,2.93,;-6.4,.62,;-3.73,-.92,;-5.06,-1.69,;-1.86,2.59,;-.38,2.99,;.02,4.47,;-1.07,5.56,;-.67,7.05,;.82,7.45,;1.22,8.94,;1.91,6.36,;-2.55,5.16,;-2.95,3.68,;1.06,-5.09,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303535
PNG
(US10138229, Example 46)
Show SMILES NC(=O)c1[nH]c(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326943
PNG
((R)-2-((1H-pyrrolo[2,3-c]pyridin-2-yl)methyl)-1,1,...)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-6-7-26-11-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3/t20-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluore...


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326945
PNG
((R)-2-((1H-pyrrolo[3,2-c]pyridin-2-yl)methyl)-1,1,...)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-11-26-7-6-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3/t20-/m0/s1
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Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluore...


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303648
PNG
(US10138229, Example 160)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(OC(F)(F)F)cc2)C1 |r,wU:10.12,8.7,wD:8.34,(6.4,-5.09,;5.06,-5.86,;3.73,-6.63,;2.39,-7.4,;2.39,-8.94,;1.06,-6.63,;-.4,-7.1,;-1.31,-5.86,;-.4,-4.61,;-.01,-3.12,;-1.49,-2.72,;-1.89,-4.21,;-2.26,-1.39,;-1.36,-.15,;-2.26,1.1,;-3.73,.62,;-5.06,1.39,;-5.06,2.93,;-6.4,.62,;-3.73,-.92,;-5.06,-1.69,;-1.86,2.59,;-.38,2.99,;.02,4.47,;-1.07,5.56,;-.67,7.05,;.82,7.45,;1.91,6.36,;1.22,8.94,;2.31,7.85,;-2.55,5.16,;-2.95,3.68,;1.06,-5.09,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303640
PNG
(US10138229, Example 152)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccn2)cc1)[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:22.24,24.29,wD:24.33,(-4.39,2.74,;-4.39,1.2,;-5.73,.43,;-3.06,.43,;-3.06,-1.11,;-4.39,-1.88,;-1.6,-1.59,;-.69,-.34,;-1.6,.9,;-1.2,2.39,;.29,2.79,;.69,4.28,;-.4,5.36,;-0,6.85,;1.49,7.25,;1.88,8.74,;3.37,9.14,;4.46,8.05,;4.06,6.56,;2.57,6.16,;-1.89,4.97,;-2.29,3.48,;-.83,-2.92,;.66,-3.32,;.26,-4.81,;-1.22,-4.41,;-.64,-6.06,;.26,-7.3,;1.73,-6.83,;1.73,-5.29,;3.06,-7.6,;3.06,-9.14,;4.39,-6.83,;5.73,-7.6,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303625
PNG
(US10138229, Example 137)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(F)c(OCC(F)(F)F)c2)C1 |r,wU:10.12,8.7,wD:8.36,(6.4,-4.74,;5.06,-5.51,;3.73,-6.28,;2.39,-7.05,;2.39,-8.59,;1.06,-6.28,;-.4,-6.76,;-1.31,-5.51,;-.4,-4.27,;-.01,-2.78,;-1.49,-2.38,;-1.89,-3.87,;-2.26,-1.05,;-1.36,.2,;-2.26,1.45,;-3.73,.97,;-5.06,1.74,;-5.06,3.28,;-6.4,.97,;-3.73,-.57,;-5.06,-1.34,;-1.86,2.93,;-2.95,4.02,;-2.55,5.51,;-1.07,5.91,;-.67,7.4,;.02,4.82,;1.51,5.22,;1.91,6.71,;3.4,7.1,;3.79,8.59,;4.48,6.02,;4.88,7.5,;-.38,3.33,;1.06,-4.74,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303540
PNG
(US10138229, Example 51)
Show SMILES NC(=O)c1sc(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
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n/an/a 1.70n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303565
PNG
(US10138229, Example 77)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CC2(C1)CN(C2)C(=O)\C=C\CN1CCOCC1
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n/an/a 1.90n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303620
PNG
(US10138229, Example 132)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(OC2CCCC2)cc1)[C@H]1C[C@]2(C1)CCN(C2)C(=O)C=C |r,wU:21.23,23.28,wD:23.32,(-4.39,3.06,;-4.39,1.52,;-5.73,.75,;-3.06,.75,;-3.06,-.79,;-4.39,-1.56,;-1.6,-1.27,;-.69,-.02,;-1.6,1.22,;-1.2,2.71,;.29,3.11,;.69,4.59,;-.4,5.68,;-0,7.17,;1.49,7.57,;2.39,6.32,;3.86,6.8,;3.86,8.34,;2.39,8.82,;-1.89,5.29,;-2.29,3.8,;-.83,-2.6,;.66,-3,;.26,-4.49,;-1.22,-4.09,;-.64,-5.74,;.26,-6.98,;1.73,-6.51,;1.73,-4.97,;3.06,-7.28,;3.06,-8.82,;4.39,-6.51,;5.73,-7.28,)|
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Boehringer Ingelheim International GmbH

US Patent




US Patent US10138229 (2018)


BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM26831
PNG
(N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoyleth...)
Show SMILES CN(C(=O)c1ccccc1)c1ccc2n(CCC(N)=O)c(NC(=O)c3ccc(C=O)s3)nc2c1
Show InChI InChI=1S/C24H21N5O4S/c1-28(23(33)15-5-3-2-4-6-15)16-7-9-19-18(13-16)26-24(29(19)12-11-21(25)31)27-22(32)20-10-8-17(14-30)34-20/h2-10,13-14H,11-12H2,1H3,(H2,25,31)(H,26,27,32)
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n/an/a 2n/an/an/an/a7.022



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Kinase is purified as a GST-fusion protein. The kinase activity is measured using DELFIA which utilizes europium chelate-labeled anti-phosphotyrosine...


Bioorg Med Chem Lett 19: 773-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.028
BindingDB Entry DOI: 10.7270/Q2736P62
More data for this
Ligand-Target Pair
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