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BDBM394261 US9975882, Example 52

SMILES: CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cn(Cc4cccc(C)c4)nc3C)c(C(N)=O)c2N)C1

InChI Key: InChIKey=LUMAVJBHSUJPOG-DXKIZBQOSA-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 = 394261   
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))
BDBM394261
PNG
(US9975882, Example 52)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cn(Cc4cccc(C)c4)nc3C)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.76,-4.69,;1.28,-5.08,;-.21,-5.48,;-1.7,-5.88,;-2.1,-7.37,;-2.79,-4.79,;-4.33,-4.79,;-4.8,-3.33,;-3.56,-2.42,;-2.47,-1.33,;-3.56,-.24,;-4.65,-1.33,;-3.56,1.3,;-2.31,2.2,;-2.79,3.67,;-2.02,5,;-.48,5,;-0,6.46,;1.49,6.86,;2.57,5.77,;2.18,4.29,;3.26,3.2,;4.75,3.6,;5.15,5.08,;6.64,5.48,;4.06,6.17,;-1.25,7.37,;-2.49,6.46,;-3.83,7.23,;-4.33,3.67,;-5.1,5,;-6.64,5,;-4.33,6.33,;-4.8,2.2,;-6.14,1.43,;-2.31,-3.33,)|
Show InChI InChI=1S/C27H31N7O2/c1-4-6-22(35)32-10-9-27(16-32)12-20(13-27)34-25(28)23(26(29)36)24(31-34)21-15-33(30-18(21)3)14-19-8-5-7-17(2)11-19/h5,7-8,11,15,20H,9-10,12-14,16,28H2,1-3H3,(H2,29,36)/t20-,27-
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n/an/a 1.20n/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))
BDBM394261
PNG
(US9975882, Example 52)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cn(Cc4cccc(C)c4)nc3C)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.76,-4.69,;1.28,-5.08,;-.21,-5.48,;-1.7,-5.88,;-2.1,-7.37,;-2.79,-4.79,;-4.33,-4.79,;-4.8,-3.33,;-3.56,-2.42,;-2.47,-1.33,;-3.56,-.24,;-4.65,-1.33,;-3.56,1.3,;-2.31,2.2,;-2.79,3.67,;-2.02,5,;-.48,5,;-0,6.46,;1.49,6.86,;2.57,5.77,;2.18,4.29,;3.26,3.2,;4.75,3.6,;5.15,5.08,;6.64,5.48,;4.06,6.17,;-1.25,7.37,;-2.49,6.46,;-3.83,7.23,;-4.33,3.67,;-5.1,5,;-6.64,5,;-4.33,6.33,;-4.8,2.2,;-6.14,1.43,;-2.31,-3.33,)|
Show InChI InChI=1S/C27H31N7O2/c1-4-6-22(35)32-10-9-27(16-32)12-20(13-27)34-25(28)23(26(29)36)24(31-34)21-15-33(30-18(21)3)14-19-8-5-7-17(2)11-19/h5,7-8,11,15,20H,9-10,12-14,16,28H2,1-3H3,(H2,29,36)/t20-,27-
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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
Tyrosine-protein kinase TXK


(Homo sapiens (Human))
BDBM394261
PNG
(US9975882, Example 52)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cn(Cc4cccc(C)c4)nc3C)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.76,-4.69,;1.28,-5.08,;-.21,-5.48,;-1.7,-5.88,;-2.1,-7.37,;-2.79,-4.79,;-4.33,-4.79,;-4.8,-3.33,;-3.56,-2.42,;-2.47,-1.33,;-3.56,-.24,;-4.65,-1.33,;-3.56,1.3,;-2.31,2.2,;-2.79,3.67,;-2.02,5,;-.48,5,;-0,6.46,;1.49,6.86,;2.57,5.77,;2.18,4.29,;3.26,3.2,;4.75,3.6,;5.15,5.08,;6.64,5.48,;4.06,6.17,;-1.25,7.37,;-2.49,6.46,;-3.83,7.23,;-4.33,3.67,;-5.1,5,;-6.64,5,;-4.33,6.33,;-4.8,2.2,;-6.14,1.43,;-2.31,-3.33,)|
Show InChI InChI=1S/C27H31N7O2/c1-4-6-22(35)32-10-9-27(16-32)12-20(13-27)34-25(28)23(26(29)36)24(31-34)21-15-33(30-18(21)3)14-19-8-5-7-17(2)11-19/h5,7-8,11,15,20H,9-10,12-14,16,28H2,1-3H3,(H2,29,36)/t20-,27-
PDB

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antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 260n/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))
BDBM394261
PNG
(US9975882, Example 52)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cn(Cc4cccc(C)c4)nc3C)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.76,-4.69,;1.28,-5.08,;-.21,-5.48,;-1.7,-5.88,;-2.1,-7.37,;-2.79,-4.79,;-4.33,-4.79,;-4.8,-3.33,;-3.56,-2.42,;-2.47,-1.33,;-3.56,-.24,;-4.65,-1.33,;-3.56,1.3,;-2.31,2.2,;-2.79,3.67,;-2.02,5,;-.48,5,;-0,6.46,;1.49,6.86,;2.57,5.77,;2.18,4.29,;3.26,3.2,;4.75,3.6,;5.15,5.08,;6.64,5.48,;4.06,6.17,;-1.25,7.37,;-2.49,6.46,;-3.83,7.23,;-4.33,3.67,;-5.1,5,;-6.64,5,;-4.33,6.33,;-4.8,2.2,;-6.14,1.43,;-2.31,-3.33,)|
Show InChI InChI=1S/C27H31N7O2/c1-4-6-22(35)32-10-9-27(16-32)12-20(13-27)34-25(28)23(26(29)36)24(31-34)21-15-33(30-18(21)3)14-19-8-5-7-17(2)11-19/h5,7-8,11,15,20H,9-10,12-14,16,28H2,1-3H3,(H2,29,36)/t20-,27-
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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))
BDBM394261
PNG
(US9975882, Example 52)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cn(Cc4cccc(C)c4)nc3C)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.76,-4.69,;1.28,-5.08,;-.21,-5.48,;-1.7,-5.88,;-2.1,-7.37,;-2.79,-4.79,;-4.33,-4.79,;-4.8,-3.33,;-3.56,-2.42,;-2.47,-1.33,;-3.56,-.24,;-4.65,-1.33,;-3.56,1.3,;-2.31,2.2,;-2.79,3.67,;-2.02,5,;-.48,5,;-0,6.46,;1.49,6.86,;2.57,5.77,;2.18,4.29,;3.26,3.2,;4.75,3.6,;5.15,5.08,;6.64,5.48,;4.06,6.17,;-1.25,7.37,;-2.49,6.46,;-3.83,7.23,;-4.33,3.67,;-5.1,5,;-6.64,5,;-4.33,6.33,;-4.8,2.2,;-6.14,1.43,;-2.31,-3.33,)|
Show InChI InChI=1S/C27H31N7O2/c1-4-6-22(35)32-10-9-27(16-32)12-20(13-27)34-25(28)23(26(29)36)24(31-34)21-15-33(30-18(21)3)14-19-8-5-7-17(2)11-19/h5,7-8,11,15,20H,9-10,12-14,16,28H2,1-3H3,(H2,29,36)/t20-,27-
PDB
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n/an/a 160n/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