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BDBM394268 US9975882, Example 59

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

InChI Key: InChIKey=RJARQSDFMBQVEH-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 = 394268   
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))
BDBM394268
PNG
(US9975882, Example 59)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(F)c4F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.6,-6.23,;1.06,-6.23,;-.48,-6.23,;-2.02,-6.23,;-2.79,-7.56,;-2.79,-4.89,;-4.33,-4.89,;-4.8,-3.43,;-3.56,-2.52,;-2.47,-1.43,;-3.56,-.34,;-4.65,-1.43,;-3.56,1.2,;-2.31,2.1,;-2.79,3.57,;-2.02,4.9,;-2.49,6.36,;-1.25,7.27,;-0,6.36,;1.49,6.76,;2.57,5.67,;2.18,4.19,;3.26,3.1,;4.75,3.5,;5.15,4.98,;6.64,5.38,;4.06,6.07,;4.46,7.56,;-.48,4.9,;-4.33,3.57,;-5.1,4.9,;-4.33,6.23,;-6.64,4.9,;-4.8,2.1,;-6.14,1.33,;-2.31,-3.43,)|
Show InChI InChI=1S/C25H25F2N7O2/c1-2-4-19(35)32-8-7-25(14-32)9-17(10-25)34-23(28)20(24(29)36)22(31-34)16-11-30-33(13-16)12-15-5-3-6-18(26)21(15)27/h3,5-6,11,13,17H,7-10,12,14,28H2,1H3,(H2,29,36)/t17-,25-
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n/an/a 0.300n/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))
BDBM394268
PNG
(US9975882, Example 59)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(F)c4F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.6,-6.23,;1.06,-6.23,;-.48,-6.23,;-2.02,-6.23,;-2.79,-7.56,;-2.79,-4.89,;-4.33,-4.89,;-4.8,-3.43,;-3.56,-2.52,;-2.47,-1.43,;-3.56,-.34,;-4.65,-1.43,;-3.56,1.2,;-2.31,2.1,;-2.79,3.57,;-2.02,4.9,;-2.49,6.36,;-1.25,7.27,;-0,6.36,;1.49,6.76,;2.57,5.67,;2.18,4.19,;3.26,3.1,;4.75,3.5,;5.15,4.98,;6.64,5.38,;4.06,6.07,;4.46,7.56,;-.48,4.9,;-4.33,3.57,;-5.1,4.9,;-4.33,6.23,;-6.64,4.9,;-4.8,2.1,;-6.14,1.33,;-2.31,-3.43,)|
Show InChI InChI=1S/C25H25F2N7O2/c1-2-4-19(35)32-8-7-25(14-32)9-17(10-25)34-23(28)20(24(29)36)22(31-34)16-11-30-33(13-16)12-15-5-3-6-18(26)21(15)27/h3,5-6,11,13,17H,7-10,12,14,28H2,1H3,(H2,29,36)/t17-,25-
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n/an/a 0.800n/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))
BDBM394268
PNG
(US9975882, Example 59)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(F)c4F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.6,-6.23,;1.06,-6.23,;-.48,-6.23,;-2.02,-6.23,;-2.79,-7.56,;-2.79,-4.89,;-4.33,-4.89,;-4.8,-3.43,;-3.56,-2.52,;-2.47,-1.43,;-3.56,-.34,;-4.65,-1.43,;-3.56,1.2,;-2.31,2.1,;-2.79,3.57,;-2.02,4.9,;-2.49,6.36,;-1.25,7.27,;-0,6.36,;1.49,6.76,;2.57,5.67,;2.18,4.19,;3.26,3.1,;4.75,3.5,;5.15,4.98,;6.64,5.38,;4.06,6.07,;4.46,7.56,;-.48,4.9,;-4.33,3.57,;-5.1,4.9,;-4.33,6.23,;-6.64,4.9,;-4.8,2.1,;-6.14,1.33,;-2.31,-3.43,)|
Show InChI InChI=1S/C25H25F2N7O2/c1-2-4-19(35)32-8-7-25(14-32)9-17(10-25)34-23(28)20(24(29)36)22(31-34)16-11-30-33(13-16)12-15-5-3-6-18(26)21(15)27/h3,5-6,11,13,17H,7-10,12,14,28H2,1H3,(H2,29,36)/t17-,25-
PDB

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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 68n/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))
BDBM394268
PNG
(US9975882, Example 59)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(F)c4F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.6,-6.23,;1.06,-6.23,;-.48,-6.23,;-2.02,-6.23,;-2.79,-7.56,;-2.79,-4.89,;-4.33,-4.89,;-4.8,-3.43,;-3.56,-2.52,;-2.47,-1.43,;-3.56,-.34,;-4.65,-1.43,;-3.56,1.2,;-2.31,2.1,;-2.79,3.57,;-2.02,4.9,;-2.49,6.36,;-1.25,7.27,;-0,6.36,;1.49,6.76,;2.57,5.67,;2.18,4.19,;3.26,3.1,;4.75,3.5,;5.15,4.98,;6.64,5.38,;4.06,6.07,;4.46,7.56,;-.48,4.9,;-4.33,3.57,;-5.1,4.9,;-4.33,6.23,;-6.64,4.9,;-4.8,2.1,;-6.14,1.33,;-2.31,-3.43,)|
Show InChI InChI=1S/C25H25F2N7O2/c1-2-4-19(35)32-8-7-25(14-32)9-17(10-25)34-23(28)20(24(29)36)22(31-34)16-11-30-33(13-16)12-15-5-3-6-18(26)21(15)27/h3,5-6,11,13,17H,7-10,12,14,28H2,1H3,(H2,29,36)/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))
BDBM394268
PNG
(US9975882, Example 59)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4cccc(F)c4F)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.6,-6.23,;1.06,-6.23,;-.48,-6.23,;-2.02,-6.23,;-2.79,-7.56,;-2.79,-4.89,;-4.33,-4.89,;-4.8,-3.43,;-3.56,-2.52,;-2.47,-1.43,;-3.56,-.34,;-4.65,-1.43,;-3.56,1.2,;-2.31,2.1,;-2.79,3.57,;-2.02,4.9,;-2.49,6.36,;-1.25,7.27,;-0,6.36,;1.49,6.76,;2.57,5.67,;2.18,4.19,;3.26,3.1,;4.75,3.5,;5.15,4.98,;6.64,5.38,;4.06,6.07,;4.46,7.56,;-.48,4.9,;-4.33,3.57,;-5.1,4.9,;-4.33,6.23,;-6.64,4.9,;-4.8,2.1,;-6.14,1.33,;-2.31,-3.43,)|
Show InChI InChI=1S/C25H25F2N7O2/c1-2-4-19(35)32-8-7-25(14-32)9-17(10-25)34-23(28)20(24(29)36)22(31-34)16-11-30-33(13-16)12-15-5-3-6-18(26)21(15)27/h3,5-6,11,13,17H,7-10,12,14,28H2,1H3,(H2,29,36)/t17-,25-
PDB
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n/an/a 38n/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