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SMILES: CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4ccc(F)cc4)c3)c(C(N)=O)c2N)C1

InChI Key: InChIKey=ZYQIUDPJBOUHCC-FEHRVWHQSA-N

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 = 394238   
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))
BDBM394238
PNG
(US9975882, Example 29)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4ccc(F)cc4)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(3,-6.08,;1.46,-6.08,;-.08,-6.08,;-1.62,-6.08,;-2.39,-7.41,;-2.39,-4.75,;-3.93,-4.75,;-4.41,-3.28,;-3.16,-2.38,;-2.07,-1.29,;-3.16,-.2,;-4.25,-1.29,;-3.16,1.34,;-1.91,2.25,;-2.39,3.71,;-1.62,5.04,;-2.1,6.51,;-.85,7.41,;.4,6.51,;1.88,6.91,;2.97,5.82,;2.57,4.33,;3.66,3.24,;5.15,3.64,;6.24,2.55,;5.55,5.13,;4.46,6.22,;-.08,5.04,;-3.93,3.71,;-4.7,5.04,;-3.93,6.38,;-6.24,5.04,;-4.41,2.25,;-5.74,1.48,;-1.91,-3.28,)|
Show InChI InChI=1S/C25H26FN7O2/c1-2-3-20(34)31-9-8-25(15-31)10-19(11-25)33-23(27)21(24(28)35)22(30-33)17-12-29-32(14-17)13-16-4-6-18(26)7-5-16/h4-7,12,14,19H,8-11,13,15,27H2,1H3,(H2,28,35)/t19-,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 BTK


(Homo sapiens (Human))
BDBM394238
PNG
(US9975882, Example 29)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4ccc(F)cc4)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(3,-6.08,;1.46,-6.08,;-.08,-6.08,;-1.62,-6.08,;-2.39,-7.41,;-2.39,-4.75,;-3.93,-4.75,;-4.41,-3.28,;-3.16,-2.38,;-2.07,-1.29,;-3.16,-.2,;-4.25,-1.29,;-3.16,1.34,;-1.91,2.25,;-2.39,3.71,;-1.62,5.04,;-2.1,6.51,;-.85,7.41,;.4,6.51,;1.88,6.91,;2.97,5.82,;2.57,4.33,;3.66,3.24,;5.15,3.64,;6.24,2.55,;5.55,5.13,;4.46,6.22,;-.08,5.04,;-3.93,3.71,;-4.7,5.04,;-3.93,6.38,;-6.24,5.04,;-4.41,2.25,;-5.74,1.48,;-1.91,-3.28,)|
Show InChI InChI=1S/C25H26FN7O2/c1-2-3-20(34)31-9-8-25(15-31)10-19(11-25)33-23(27)21(24(28)35)22(30-33)17-12-29-32(14-17)13-16-4-6-18(26)7-5-16/h4-7,12,14,19H,8-11,13,15,27H2,1H3,(H2,28,35)/t19-,25-
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n/an/a 3.60n/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))
BDBM394238
PNG
(US9975882, Example 29)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4ccc(F)cc4)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(3,-6.08,;1.46,-6.08,;-.08,-6.08,;-1.62,-6.08,;-2.39,-7.41,;-2.39,-4.75,;-3.93,-4.75,;-4.41,-3.28,;-3.16,-2.38,;-2.07,-1.29,;-3.16,-.2,;-4.25,-1.29,;-3.16,1.34,;-1.91,2.25,;-2.39,3.71,;-1.62,5.04,;-2.1,6.51,;-.85,7.41,;.4,6.51,;1.88,6.91,;2.97,5.82,;2.57,4.33,;3.66,3.24,;5.15,3.64,;6.24,2.55,;5.55,5.13,;4.46,6.22,;-.08,5.04,;-3.93,3.71,;-4.7,5.04,;-3.93,6.38,;-6.24,5.04,;-4.41,2.25,;-5.74,1.48,;-1.91,-3.28,)|
Show InChI InChI=1S/C25H26FN7O2/c1-2-3-20(34)31-9-8-25(15-31)10-19(11-25)33-23(27)21(24(28)35)22(30-33)17-12-29-32(14-17)13-16-4-6-18(26)7-5-16/h4-7,12,14,19H,8-11,13,15,27H2,1H3,(H2,28,35)/t19-,25-
PDB

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antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 92n/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))
BDBM394238
PNG
(US9975882, Example 29)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4ccc(F)cc4)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(3,-6.08,;1.46,-6.08,;-.08,-6.08,;-1.62,-6.08,;-2.39,-7.41,;-2.39,-4.75,;-3.93,-4.75,;-4.41,-3.28,;-3.16,-2.38,;-2.07,-1.29,;-3.16,-.2,;-4.25,-1.29,;-3.16,1.34,;-1.91,2.25,;-2.39,3.71,;-1.62,5.04,;-2.1,6.51,;-.85,7.41,;.4,6.51,;1.88,6.91,;2.97,5.82,;2.57,4.33,;3.66,3.24,;5.15,3.64,;6.24,2.55,;5.55,5.13,;4.46,6.22,;-.08,5.04,;-3.93,3.71,;-4.7,5.04,;-3.93,6.38,;-6.24,5.04,;-4.41,2.25,;-5.74,1.48,;-1.91,-3.28,)|
Show InChI InChI=1S/C25H26FN7O2/c1-2-3-20(34)31-9-8-25(15-31)10-19(11-25)33-23(27)21(24(28)35)22(30-33)17-12-29-32(14-17)13-16-4-6-18(26)7-5-16/h4-7,12,14,19H,8-11,13,15,27H2,1H3,(H2,28,35)/t19-,25-
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n/an/a 79n/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
Cytoplasmic tyrosine-protein kinase BMX


(Homo sapiens (Human))
BDBM394238
PNG
(US9975882, Example 29)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(Cc4ccc(F)cc4)c3)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(3,-6.08,;1.46,-6.08,;-.08,-6.08,;-1.62,-6.08,;-2.39,-7.41,;-2.39,-4.75,;-3.93,-4.75,;-4.41,-3.28,;-3.16,-2.38,;-2.07,-1.29,;-3.16,-.2,;-4.25,-1.29,;-3.16,1.34,;-1.91,2.25,;-2.39,3.71,;-1.62,5.04,;-2.1,6.51,;-.85,7.41,;.4,6.51,;1.88,6.91,;2.97,5.82,;2.57,4.33,;3.66,3.24,;5.15,3.64,;6.24,2.55,;5.55,5.13,;4.46,6.22,;-.08,5.04,;-3.93,3.71,;-4.7,5.04,;-3.93,6.38,;-6.24,5.04,;-4.41,2.25,;-5.74,1.48,;-1.91,-3.28,)|
Show InChI InChI=1S/C25H26FN7O2/c1-2-3-20(34)31-9-8-25(15-31)10-19(11-25)33-23(27)21(24(28)35)22(30-33)17-12-29-32(14-17)13-16-4-6-18(26)7-5-16/h4-7,12,14,19H,8-11,13,15,27H2,1H3,(H2,28,35)/t19-,25-
PDB
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NCI pathway
Reactome pathway
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UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 78n/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