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Patent code US8618098

Compile Data Set for Download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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))		BDBM111586
PNG
(US8618098, I-1 | US8822457, I-1)
Show SMILES CNC(=O)Nc1cc(cn(C)c1=O)-c1cccc(c1C)-n1cnc2cc(ccc2c1=O)C(C)(C)C
Show InChI InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)
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US Patent
n/an/a 112n/an/an/an/an/an/a



Roche Palo Alto LLC

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...

US Patent US8618098 (2013)


BindingDB Entry DOI: 10.7270/Q2V69H8N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM111589
PNG
(US8618098, III-1 | US8822457, III-1)
Show SMILES CN(C)c1ccc2c(cnn(-c3cccc(-c4cc(Nc5ccc(cn5)C(=O)N5CCOCC5)c(=O)n(C)c4)c3C)c2=O)c1
Show InChI InChI=1S/C33H33N7O4/c1-21-26(6-5-7-29(21)40-32(42)27-10-9-25(37(2)3)16-23(27)19-35-40)24-17-28(33(43)38(4)20-24)36-30-11-8-22(18-34-30)31(41)39-12-14-44-15-13-39/h5-11,16-20H,12-15H2,1-4H3,(H,34,36)
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US Patent
n/an/a 124n/an/an/an/an/an/a



Roche Palo Alto LLC

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...

US Patent US8618098 (2013)


BindingDB Entry DOI: 10.7270/Q2V69H8N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM111588
PNG
(US8618098, II-3 | US8822457, II-3)
Show SMILES Cc1c(cccc1-c1cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c(=O)n(C)c1)N1CNc2cc(ccc2C1=O)C(C)(C)O
Show InChI InChI=1S/C34H36N6O5/c1-21-25(6-5-7-29(21)40-20-36-27-17-24(34(2,3)44)9-10-26(27)32(40)42)23-16-28(33(43)38(4)19-23)37-30-11-8-22(18-35-30)31(41)39-12-14-45-15-13-39/h5-11,16-19,36,44H,12-15,20H2,1-4H3,(H,35,37)
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US Patent
n/an/a 18n/an/an/an/an/an/a



Roche Palo Alto LLC

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...

US Patent US8618098 (2013)


BindingDB Entry DOI: 10.7270/Q2V69H8N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM111587
PNG
(US8618098, II-1 | US8822457, II-1)
Show SMILES CN(C)c1ccc2C(=O)N(CNc2c1)c1cccc(c1C)-c1cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c(=O)n(C)c1
Show InChI InChI=1S/C33H35N7O4/c1-21-25(6-5-7-29(21)40-20-35-27-17-24(37(2)3)9-10-26(27)32(40)42)23-16-28(33(43)38(4)19-23)36-30-11-8-22(18-34-30)31(41)39-12-14-44-15-13-39/h5-11,16-19,35H,12-15,20H2,1-4H3,(H,34,36)
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US Patent
n/an/a 22n/an/an/an/an/an/a



Roche Palo Alto LLC

US Patent


Assay Description
The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of Btk, biotinylated SH2 peptide substrate (Src...

US Patent US8618098 (2013)


BindingDB Entry DOI: 10.7270/Q2V69H8N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%