Compile Data Set for Download or QSAR

Found 159 hits with Last Name = 'buggy' and Initial = 'jj'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24621 (CG-003 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-...) Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2cc3ccccc3o2)cc1 Show InChI InChI=1S/C18H16N2O5/c21-17(20-23)12-5-7-14(8-6-12)24-10-9-19-18(22)16-11-13-3-1-2-4-15(13)25-16/h1-8,11,23H,9-10H2,(H,19,22)(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	4	-47.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24620 (CG-002 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}n...) Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2ccc3ccccc3c2)cc1 Show InChI InChI=1S/C20H18N2O4/c23-19(17-6-5-14-3-1-2-4-16(14)13-17)21-11-12-26-18-9-7-15(8-10-18)20(24)22-25/h1-10,13,25H,11-12H2,(H,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6	-46.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	7	-46.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	8.20	-45.7	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	17	-43.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	19	-43.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Polyamine deacetylase HDAC10 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	24	-43.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24618 (CG-001 | N-hydroxy-4-[2-(phenylformamido)ethoxy]be...) Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C16H16N2O4/c19-15(12-4-2-1-3-5-12)17-10-11-22-14-8-6-13(7-9-14)16(20)18-21/h1-9,21H,10-11H2,(H,17,19)(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	43	-41.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	280	-37.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24623 (4-[2-({3-[(dimethylamino)methyl]-1-benzofuran-2-yl...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(O)=O Show InChI InChI=1S/C21H22N2O5/c1-23(2)13-17-16-5-3-4-6-18(16)28-19(17)20(24)22-11-12-27-15-9-7-14(8-10-15)21(25)26/h3-10H,11-13H2,1-2H3,(H,22,24)(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	>5.00E+4	>-24.3	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4 (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Blk (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191606 (US9181263, 23 | US9278100, 23) Show SMILES Nc1ncnc2n(CCNC(=O)C=C)nc(-c3ccc(Oc4ccccc4)cc3)c12 Show InChI InChI=1S/C22H20N6O2/c1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h2-11,14H,1,12-13H2,(H,24,29)(H2,23,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191605 (US9181263, 14 | US9278100, 14) Show SMILES Nc1ncnc2n(C[C@@H]3CCCN3C(=O)C=C)nc(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(30)15-31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Fgr (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Blk (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191617 (US9181263, 13 | US9278100, 13) Show SMILES Nc1ncnc2n(C[C@H]3CCCN3C(=O)C=C)nc(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(30)15-31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.670	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM191622 (US9181263, 18) Show SMILES CN(C)C\C=C\C(=O)N[C@H]1CC[C@@H](CC1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r,wU:12.15,wD:9.8,(5.67,1.62,;4.9,.28,;5.67,-1.05,;3.36,.28,;2.59,-1.05,;1.05,-1.05,;.28,-2.39,;1.05,-3.72,;-1.26,-2.39,;-2.03,-1.05,;-1.26,.28,;-2.03,1.62,;-3.57,1.62,;-4.34,.28,;-3.57,-1.05,;-4.34,2.95,;-3.79,4.39,;-4.98,5.36,;-4.98,6.9,;-3.65,7.67,;-3.65,9.21,;-4.98,9.98,;-4.98,11.52,;-3.65,12.29,;-2.32,11.52,;-.98,12.29,;-.98,13.83,;-2.32,14.6,;-3.65,13.83,;-6.32,9.21,;-6.32,7.67,;-6.27,4.52,;-7.76,4.92,;-8.16,6.4,;-8.85,3.83,;-8.45,2.34,;-6.97,1.94,;-5.88,3.03,)| Show InChI InChI=1S/C29H33N7O2/c1-35(2)18-6-9-25(37)33-21-12-14-22(15-13-21)36-29-26(28(30)31-19-32-29)27(34-36)20-10-16-24(17-11-20)38-23-7-4-3-5-8-23/h3-11,16-17,19,21-22H,12-15,18H2,1-2H3,(H,33,37)(H2,30,31,32)/b9-6+/t21-,22-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.760	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Yes (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM191614 (US9181263, 10 | US9278100, 10) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,wD:26.33,(-8.87,3.22,;-8.1,1.89,;-8.87,.55,;-8.1,-.78,;-6.56,-.78,;-5.79,.55,;-4.28,.87,;-4.12,2.4,;-5.53,3.03,;-5.93,4.52,;-4.84,5.61,;-5.24,7.1,;-6.72,7.49,;-7.12,8.98,;-6.03,10.07,;-4.55,9.67,;-3.46,10.76,;-3.86,12.25,;-5.34,12.65,;-6.43,11.56,;-7.81,6.4,;-7.41,4.92,;-6.56,1.89,;-2.95,.1,;-1.62,.87,;-.28,.1,;-.28,-1.44,;-1.62,-2.21,;-2.95,-1.44,;1.05,-2.21,;2.39,-1.44,;2.39,.1,;3.72,-2.21,;5.05,-1.44,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.880	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191628 (US9181263, 24 | US9278100, 24) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)\C=C\CN1CCOCC1 |r| Show InChI InChI=1S/C30H33N7O3/c31-29-27-28(22-10-12-25(13-11-22)40-24-7-2-1-3-8-24)34-37(30(27)33-21-32-29)23-6-4-15-36(20-23)26(38)9-5-14-35-16-18-39-19-17-35/h1-3,5,7-13,21,23H,4,6,14-20H2,(H2,31,32,33)/b9-5+/t23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.890	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191608 (US9181263, 11) Show SMILES CN(C)C\C=C\C(=O)N1CCCC1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 Show InChI InChI=1S/C28H31N7O2/c1-33(2)16-7-11-24(36)34-17-6-8-21(34)18-35-28-25(27(29)30-19-31-28)26(32-35)20-12-14-23(15-13-20)37-22-9-4-3-5-10-22/h3-5,7,9-15,19,21H,6,8,16-18H2,1-2H3,(H2,29,30,31)/b11-7+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.920	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase HCK (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM97675 (US8476284, 43 | US8497277, 15 | US9133201, 15 | US...) Show SMILES CN(C)C\C=C\C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C28H31N7O2/c1-33(2)16-7-11-24(36)34-17-6-8-21(18-34)35-28-25(27(29)30-19-31-28)26(32-35)20-12-14-23(15-13-20)37-22-9-4-3-5-10-22/h3-5,7,9-15,19,21H,6,8,16-18H2,1-2H3,(H2,29,30,31)/b11-7+/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lyn (Homo sapiens (Human))	BDBM97672 (US8476284, 40 | US9133201, 10 | US9181263, 9 | US9...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,26.33,(-3.76,2.88,;-3.76,1.34,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;.63,-7.4,;2.12,-7.79,;2.52,-9.28,;3.21,-6.7,;4.7,-7.1,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191614 (US9181263, 10 | US9278100, 10) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1CC[C@@H](CC1)NC(=O)C=C |r,wU:23.26,wD:26.33,(-8.87,3.22,;-8.1,1.89,;-8.87,.55,;-8.1,-.78,;-6.56,-.78,;-5.79,.55,;-4.28,.87,;-4.12,2.4,;-5.53,3.03,;-5.93,4.52,;-4.84,5.61,;-5.24,7.1,;-6.72,7.49,;-7.12,8.98,;-6.03,10.07,;-4.55,9.67,;-3.46,10.76,;-3.86,12.25,;-5.34,12.65,;-6.43,11.56,;-7.81,6.4,;-7.41,4.92,;-6.56,1.89,;-2.95,.1,;-1.62,.87,;-.28,.1,;-.28,-1.44,;-1.62,-2.21,;-2.95,-1.44,;1.05,-2.21,;2.39,-1.44,;2.39,.1,;3.72,-2.21,;5.05,-1.44,)| Show InChI InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)/t18-,19-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.31	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191616 (US9181263, 12 | US9278100, 12) Show SMILES CN(C)C\C=C\C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C28H31N7O2/c1-33(2)16-7-11-24(36)34-17-6-8-21(34)18-35-28-25(27(29)30-19-31-28)26(32-35)20-12-14-23(15-13-20)37-22-9-4-3-5-10-22/h3-5,7,9-15,19,21H,6,8,16-18H2,1-2H3,(H2,29,30,31)/b11-7+/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.33	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191622 (US9181263, 18) Show SMILES CN(C)C\C=C\C(=O)N[C@H]1CC[C@@H](CC1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r,wU:12.15,wD:9.8,(5.67,1.62,;4.9,.28,;5.67,-1.05,;3.36,.28,;2.59,-1.05,;1.05,-1.05,;.28,-2.39,;1.05,-3.72,;-1.26,-2.39,;-2.03,-1.05,;-1.26,.28,;-2.03,1.62,;-3.57,1.62,;-4.34,.28,;-3.57,-1.05,;-4.34,2.95,;-3.79,4.39,;-4.98,5.36,;-4.98,6.9,;-3.65,7.67,;-3.65,9.21,;-4.98,9.98,;-4.98,11.52,;-3.65,12.29,;-2.32,11.52,;-.98,12.29,;-.98,13.83,;-2.32,14.6,;-3.65,13.83,;-6.32,9.21,;-6.32,7.67,;-6.27,4.52,;-7.76,4.92,;-8.16,6.4,;-8.85,3.83,;-8.45,2.34,;-6.97,1.94,;-5.88,3.03,)| Show InChI InChI=1S/C29H33N7O2/c1-35(2)18-6-9-25(37)33-21-12-14-22(15-13-21)36-29-26(28(30)31-19-32-29)27(34-36)20-10-16-24(17-11-20)38-23-7-4-3-5-8-23/h3-11,16-17,19,21-22H,12-15,18H2,1-2H3,(H,33,37)(H2,30,31,32)/b9-6+/t21-,22-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.38	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191613 (US9181263, 8 | US9278100, 8) Show SMILES CN(C)C\C=C\C(=O)N[C@H]1CC[C@H](CC1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r,wU:12.15,9.8,(5.41,-.16,;4.32,-1.25,;4.72,-2.74,;2.83,-.85,;1.74,-1.94,;.25,-1.54,;-.84,-2.63,;-.44,-4.12,;-2.32,-2.23,;-2.72,-.74,;-4.21,-.35,;-4.61,1.14,;-3.52,2.23,;-2.03,1.83,;-1.63,.35,;-3.92,3.72,;-3.37,5.16,;-4.56,6.13,;-4.56,7.67,;-3.23,8.44,;-3.23,9.98,;-4.56,10.75,;-4.56,12.29,;-3.23,13.06,;-1.9,12.29,;-.56,13.06,;-.56,14.6,;-1.9,15.37,;-3.23,14.6,;-5.9,9.98,;-5.9,8.44,;-5.85,5.29,;-7.34,5.69,;-7.74,7.17,;-8.43,4.6,;-8.03,3.11,;-6.55,2.71,;-5.46,3.8,)| Show InChI InChI=1S/C29H33N7O2/c1-35(2)18-6-9-25(37)33-21-12-14-22(15-13-21)36-29-26(28(30)31-19-32-29)27(34-36)20-10-16-24(17-11-20)38-23-7-4-3-5-8-23/h3-11,16-17,19,21-22H,12-15,18H2,1-2H3,(H,33,37)(H2,30,31,32)/b9-6+/t21-,22+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM191617 (US9181263, 13 | US9278100, 13) Show SMILES Nc1ncnc2n(C[C@H]3CCCN3C(=O)C=C)nc(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(30)15-31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.56	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191626 (US9181263, 22 | US9278100, 22) Show SMILES CC#CC(=O)N[C@H]1CC[C@H](CC1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r,wU:9.12,6.5,(4.06,2.48,;3.67,1,;3.27,-.49,;2.87,-1.98,;3.96,-3.07,;1.38,-2.38,;.29,-1.29,;-1.2,-1.69,;-2.28,-.6,;-1.89,.89,;-.4,1.29,;.69,.2,;-2.98,1.98,;-2.42,3.42,;-3.62,4.39,;-3.62,5.93,;-2.29,6.7,;-2.29,8.24,;-3.62,9.01,;-3.62,10.55,;-2.29,11.32,;-.95,10.55,;.38,11.32,;.38,12.86,;-.95,13.63,;-2.29,12.86,;-4.95,8.24,;-4.95,6.7,;-4.91,3.55,;-6.4,3.95,;-6.8,5.43,;-7.49,2.86,;-7.09,1.37,;-5.6,.97,;-4.51,2.06,)| Show InChI InChI=1S/C27H26N6O2/c1-2-6-23(34)31-19-11-13-20(14-12-19)33-27-24(26(28)29-17-30-27)25(32-33)18-9-15-22(16-10-18)35-21-7-4-3-5-8-21/h3-5,7-10,15-17,19-20H,11-14H2,1H3,(H,31,34)(H2,28,29,30)/t19-,20+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.57	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191623 (US9181263, 19 | US9278100, 19) Show SMILES CN(CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12)C(=O)C=C Show InChI InChI=1S/C23H22N6O2/c1-3-19(30)28(2)13-14-29-23-20(22(24)25-15-26-23)21(27-29)16-9-11-18(12-10-16)31-17-7-5-4-6-8-17/h3-12,15H,1,13-14H2,2H3,(H2,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.58	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191621 (US9181263, 17 | US9278100, 17) Show SMILES CC#CC(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C26H24N6O2/c1-2-7-22(33)31-15-6-8-19(16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-11-13-21(14-12-18)34-20-9-4-3-5-10-20/h3-5,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM191621 (US9181263, 17 | US9278100, 17) Show SMILES CC#CC(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 |r| Show InChI InChI=1S/C26H24N6O2/c1-2-7-22(33)31-15-6-8-19(16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-11-13-21(14-12-18)34-20-9-4-3-5-10-20/h3-5,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/t19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.07	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM191609 (US9181263, 3 | US9278100, 3) Show SMILES CN(CCO)C\C=C\C(=O)N1CCCC(C1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc12 Show InChI InChI=1S/C29H33N7O3/c1-34(17-18-37)15-6-10-25(38)35-16-5-7-22(19-35)36-29-26(28(30)31-20-32-29)27(33-36)21-11-13-24(14-12-21)39-23-8-3-2-4-9-23/h2-4,6,8-14,20,22,37H,5,7,15-19H2,1H3,(H2,30,31,32)/b10-6+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase CSK (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM191605 (US9181263, 14 | US9278100, 14) Show SMILES Nc1ncnc2n(C[C@@H]3CCCN3C(=O)C=C)nc(-c3ccc(Oc4ccccc4)cc3)c12 |r| Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(30)15-31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Fgr (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
PHARMACYCLICS LLC US Patent					Assay Description IC50s were determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 μM ATP.). For enzyme in...				US Patent US9181263 (2015) BindingDB Entry DOI: 10.7270/Q2765D5Z
					More data for this Ligand-Target Pair

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