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BDBM394242 US9975882, Example 33

SMILES: CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(c4F)C(F)(F)F)c3)c(C(N)=O)c2N)C1

InChI Key: InChIKey=DNDCQFCAXLONFM-QFMRLBMFSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 394242   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM394242
PNG
(US9975882, Example 33)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(c4F)C(F)(F)F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.22,-4.83,;.73,-5.23,;-.76,-5.63,;-2.24,-6.03,;-2.64,-7.51,;-3.33,-4.94,;-4.87,-4.94,;-5.35,-3.47,;-4.1,-2.57,;-3.01,-1.48,;-4.1,-.39,;-5.19,-1.48,;-4.1,1.15,;-2.86,2.06,;-3.33,3.52,;-2.56,4.85,;-3.04,6.32,;-1.79,7.22,;-.55,6.32,;.94,6.72,;2.03,5.63,;1.63,4.14,;2.72,3.05,;4.21,3.45,;4.61,4.94,;3.52,6.03,;3.92,7.51,;6.09,5.34,;7.18,4.25,;6.09,3.8,;6.49,6.82,;-1.02,4.85,;-4.87,3.52,;-5.64,4.85,;-7.18,4.85,;-4.87,6.19,;-5.35,2.06,;-6.68,1.29,;-2.86,-3.47,)|
Show InChI InChI=1S/C26H25F4N7O2/c1-2-4-19(38)35-8-7-25(14-35)9-17(10-25)37-23(31)20(24(32)39)22(34-37)16-11-33-36(13-16)12-15-5-3-6-18(21(15)27)26(28,29)30/h3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39)/t17-,25-
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n/an/a 0.400n/an/an/an/an/an/a



University of Kalmar



Assay Description
Lanthscreen Eu Kinase Binding assay for BMX is performed as described above for BTK except that 1 nM human recombinant full length TEC (His-tagged) k...


J Med Chem 52: 2708-15 (2009)


BindingDB Entry DOI: 10.7270/Q2BP0531
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM394242
PNG
(US9975882, Example 33)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(c4F)C(F)(F)F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.22,-4.83,;.73,-5.23,;-.76,-5.63,;-2.24,-6.03,;-2.64,-7.51,;-3.33,-4.94,;-4.87,-4.94,;-5.35,-3.47,;-4.1,-2.57,;-3.01,-1.48,;-4.1,-.39,;-5.19,-1.48,;-4.1,1.15,;-2.86,2.06,;-3.33,3.52,;-2.56,4.85,;-3.04,6.32,;-1.79,7.22,;-.55,6.32,;.94,6.72,;2.03,5.63,;1.63,4.14,;2.72,3.05,;4.21,3.45,;4.61,4.94,;3.52,6.03,;3.92,7.51,;6.09,5.34,;7.18,4.25,;6.09,3.8,;6.49,6.82,;-1.02,4.85,;-4.87,3.52,;-5.64,4.85,;-7.18,4.85,;-4.87,6.19,;-5.35,2.06,;-6.68,1.29,;-2.86,-3.47,)|
Show InChI InChI=1S/C26H25F4N7O2/c1-2-4-19(38)35-8-7-25(14-35)9-17(10-25)37-23(31)20(24(32)39)22(34-37)16-11-33-36(13-16)12-15-5-3-6-18(21(15)27)26(28,29)30/h3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39)/t17-,25-
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n/an/a 1.30n/an/an/an/an/an/a



University of Kalmar



Assay Description
Lanthscreen Eu Kinase Binding assay for BMX is performed as described above for BTK except that 1 nM human recombinant full length TEC (His-tagged) k...


J Med Chem 52: 2708-15 (2009)


BindingDB Entry DOI: 10.7270/Q2BP0531
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))
BDBM394242
PNG
(US9975882, Example 33)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(c4F)C(F)(F)F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.22,-4.83,;.73,-5.23,;-.76,-5.63,;-2.24,-6.03,;-2.64,-7.51,;-3.33,-4.94,;-4.87,-4.94,;-5.35,-3.47,;-4.1,-2.57,;-3.01,-1.48,;-4.1,-.39,;-5.19,-1.48,;-4.1,1.15,;-2.86,2.06,;-3.33,3.52,;-2.56,4.85,;-3.04,6.32,;-1.79,7.22,;-.55,6.32,;.94,6.72,;2.03,5.63,;1.63,4.14,;2.72,3.05,;4.21,3.45,;4.61,4.94,;3.52,6.03,;3.92,7.51,;6.09,5.34,;7.18,4.25,;6.09,3.8,;6.49,6.82,;-1.02,4.85,;-4.87,3.52,;-5.64,4.85,;-7.18,4.85,;-4.87,6.19,;-5.35,2.06,;-6.68,1.29,;-2.86,-3.47,)|
Show InChI InChI=1S/C26H25F4N7O2/c1-2-4-19(38)35-8-7-25(14-35)9-17(10-25)37-23(31)20(24(32)39)22(34-37)16-11-33-36(13-16)12-15-5-3-6-18(21(15)27)26(28,29)30/h3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39)/t17-,25-
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antibodypedia
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n/an/a 59n/an/an/an/an/an/a



University of Kalmar



Assay Description
Lanthscreen Eu Kinase Binding assay for BMX is performed as described above for BTK except that 1 nM human recombinant full length TEC (His-tagged) k...


J Med Chem 52: 2708-15 (2009)


BindingDB Entry DOI: 10.7270/Q2BP0531
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TEC


(Homo sapiens (Human))
BDBM394242
PNG
(US9975882, Example 33)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(c4F)C(F)(F)F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.22,-4.83,;.73,-5.23,;-.76,-5.63,;-2.24,-6.03,;-2.64,-7.51,;-3.33,-4.94,;-4.87,-4.94,;-5.35,-3.47,;-4.1,-2.57,;-3.01,-1.48,;-4.1,-.39,;-5.19,-1.48,;-4.1,1.15,;-2.86,2.06,;-3.33,3.52,;-2.56,4.85,;-3.04,6.32,;-1.79,7.22,;-.55,6.32,;.94,6.72,;2.03,5.63,;1.63,4.14,;2.72,3.05,;4.21,3.45,;4.61,4.94,;3.52,6.03,;3.92,7.51,;6.09,5.34,;7.18,4.25,;6.09,3.8,;6.49,6.82,;-1.02,4.85,;-4.87,3.52,;-5.64,4.85,;-7.18,4.85,;-4.87,6.19,;-5.35,2.06,;-6.68,1.29,;-2.86,-3.47,)|
Show InChI InChI=1S/C26H25F4N7O2/c1-2-4-19(38)35-8-7-25(14-35)9-17(10-25)37-23(31)20(24(32)39)22(34-37)16-11-33-36(13-16)12-15-5-3-6-18(21(15)27)26(28,29)30/h3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39)/t17-,25-
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University of Kalmar



Assay Description
Lanthscreen Eu Kinase Binding assay for BMX is performed as described above for BTK except that 1 nM human recombinant full length TEC (His-tagged) k...


J Med Chem 52: 2708-15 (2009)


BindingDB Entry DOI: 10.7270/Q2BP0531
More data for this
Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM394242
PNG
(US9975882, Example 33)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(c4F)C(F)(F)F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.22,-4.83,;.73,-5.23,;-.76,-5.63,;-2.24,-6.03,;-2.64,-7.51,;-3.33,-4.94,;-4.87,-4.94,;-5.35,-3.47,;-4.1,-2.57,;-3.01,-1.48,;-4.1,-.39,;-5.19,-1.48,;-4.1,1.15,;-2.86,2.06,;-3.33,3.52,;-2.56,4.85,;-3.04,6.32,;-1.79,7.22,;-.55,6.32,;.94,6.72,;2.03,5.63,;1.63,4.14,;2.72,3.05,;4.21,3.45,;4.61,4.94,;3.52,6.03,;3.92,7.51,;6.09,5.34,;7.18,4.25,;6.09,3.8,;6.49,6.82,;-1.02,4.85,;-4.87,3.52,;-5.64,4.85,;-7.18,4.85,;-4.87,6.19,;-5.35,2.06,;-6.68,1.29,;-2.86,-3.47,)|
Show InChI InChI=1S/C26H25F4N7O2/c1-2-4-19(38)35-8-7-25(14-35)9-17(10-25)37-23(31)20(24(32)39)22(34-37)16-11-33-36(13-16)12-15-5-3-6-18(21(15)27)26(28,29)30/h3,5-6,11,13,17H,7-10,12,14,31H2,1H3,(H2,32,39)/t17-,25-
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n/an/a 25n/an/an/an/an/an/a



University of Kalmar



Assay Description
Lanthscreen Eu Kinase Binding assay for BMX is performed as described above for BTK except that 1 nM human recombinant full length TEC (His-tagged) k...


J Med Chem 52: 2708-15 (2009)


BindingDB Entry DOI: 10.7270/Q2BP0531
More data for this
Ligand-Target Pair