Compile Data Set for Download or QSAR

Found 244 hits of kd data for polymerid = 3207,6797   

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
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	0.890	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for TBK1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50459908 (CHEMBL4224757) Show SMILES CCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1 Show InChI InChI=1S/C21H28BrN5O2/c1-3-29-17-10-8-16(9-11-17)25-21-24-14-18(22)19(26-21)23-12-5-13-27(2)20(28)15-6-4-7-15/h8-11,14-15H,3-7,12-13H2,1-2H3,(H2,23,24,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a
Arvinas LLC Curated by ChEMBL					Assay Description Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system				J Med Chem 61: 583-598 (2018) Article DOI: 10.1021/acs.jmedchem.7b00635 BindingDB Entry DOI: 10.7270/Q2GM89ZG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM485824 (US10946017, Compound 23) Show SMILES CN(CCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1I)C(=O)C1CCC1 |r| Show InChI InChI=1S/C52H72IN9O9S/c1-35-45(72-34-57-35)37-15-13-36(14-16-37)30-55-48(65)43-29-40(63)32-62(43)50(67)46(52(2,3)4)59-44(64)33-70-27-9-25-68-23-6-7-24-69-26-10-28-71-41-19-17-39(18-20-41)58-51-56-31-42(53)47(60-51)54-21-22-61(5)49(66)38-11-8-12-38/h13-20,31,34,38,40,43,46,63H,6-12,21-30,32-33H2,1-5H3,(H,55,65)(H,59,64)(H2,54,56,58,60)/t40-,43+,46-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a
ARVINAS OPERATIONS, INC. US Patent					Assay Description In vitro degradation assay protocol for compounds 3-33: Panc02.13 cells were purchased from ATCC and cultured in RPMI-1640 (Gibco), supplemented with...				US Patent US10946017 (2021) BindingDB Entry DOI: 10.7270/Q21N848R
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50459911 (CHEMBL4225766) Show SMILES CN(CCCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1I)C(=O)C1CCC1 |r| Show InChI InChI=1S/C53H74IN9O9S/c1-36-46(73-35-58-36)38-16-14-37(15-17-38)31-56-49(66)44-30-41(64)33-63(44)51(68)47(53(2,3)4)60-45(65)34-71-28-10-26-69-24-6-7-25-70-27-11-29-72-42-20-18-40(19-21-42)59-52-57-32-43(54)48(61-52)55-22-9-23-62(5)50(67)39-12-8-13-39/h14-21,32,35,39,41,44,47,64H,6-13,22-31,33-34H2,1-5H3,(H,56,66)(H,60,65)(H2,55,57,59,61)/t41-,44+,47-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a
Arvinas LLC Curated by ChEMBL					Assay Description Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system				J Med Chem 61: 583-598 (2018) Article DOI: 10.1021/acs.jmedchem.7b00635 BindingDB Entry DOI: 10.7270/Q2GM89ZG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM485844 (US10946017, Compound 11DC50:) Show SMILES CN(CCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1Br)C(=O)C1CCC1 |r| Show InChI InChI=1S/C52H72BrN9O9S/c1-35-45(72-34-57-35)37-15-13-36(14-16-37)30-55-48(65)43-29-40(63)32-62(43)50(67)46(52(2,3)4)59-44(64)33-70-27-9-25-68-23-6-7-24-69-26-10-28-71-41-19-17-39(18-20-41)58-51-56-31-42(53)47(60-51)54-21-22-61(5)49(66)38-11-8-12-38/h13-20,31,34,38,40,43,46,63H,6-12,21-30,32-33H2,1-5H3,(H,55,65)(H,59,64)(H2,54,56,58,60)/t40-,43+,46-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a
ARVINAS OPERATIONS, INC. US Patent					Assay Description In vitro degradation assay protocol for compounds 3-33: Panc02.13 cells were purchased from ATCC and cultured in RPMI-1640 (Gibco), supplemented with...				US Patent US10946017 (2021) BindingDB Entry DOI: 10.7270/Q21N848R
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50459898 (CHEMBL4227907) Show SMILES CN(CCCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1Br)C(=O)C1CCC1 |r| Show InChI InChI=1S/C53H74BrN9O9S/c1-36-46(73-35-58-36)38-16-14-37(15-17-38)31-56-49(66)44-30-41(64)33-63(44)51(68)47(53(2,3)4)60-45(65)34-71-28-10-26-69-24-6-7-25-70-27-11-29-72-42-20-18-40(19-21-42)59-52-57-32-43(54)48(61-52)55-22-9-23-62(5)50(67)39-12-8-13-39/h14-21,32,35,39,41,44,47,64H,6-13,22-31,33-34H2,1-5H3,(H,56,66)(H,60,65)(H2,55,57,59,61)/t41-,44+,47-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a
Arvinas LLC Curated by ChEMBL					Assay Description Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system				J Med Chem 61: 583-598 (2018) Article DOI: 10.1021/acs.jmedchem.7b00635 BindingDB Entry DOI: 10.7270/Q2GM89ZG
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for IKK-epsilon kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM31096 (CHEMBL290084 | Staurosporine | cid_451705) Show SMILES CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by PubChem BioAssay					Assay Description Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2HT2MPQ
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for full-length IKK-epsilon				Nat Biotechnol 26: 127-32 (2008) Article DOI: 10.1038/nbt1358 BindingDB Entry DOI: 10.7270/Q2TT4RX2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50459909 (CHEMBL4226693) Show SMILES CN(CCCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1Br)C(=O)C1CCC1 |r| Show InChI InChI=1S/C53H74BrN9O9S/c1-36-46(73-35-58-36)38-16-14-37(15-17-38)31-56-49(66)44-30-41(64)33-63(44)51(68)47(53(2,3)4)60-45(65)34-71-28-10-26-69-24-6-7-25-70-27-11-29-72-42-20-18-40(19-21-42)59-52-57-32-43(54)48(61-52)55-22-9-23-62(5)50(67)39-12-8-13-39/h14-21,32,35,39,41,44,47,64H,6-13,22-31,33-34H2,1-5H3,(H,56,66)(H,60,65)(H2,55,57,59,61)/t41-,44-,47+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a
Arvinas LLC Curated by ChEMBL					Assay Description Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system				J Med Chem 61: 583-598 (2018) Article DOI: 10.1021/acs.jmedchem.7b00635 BindingDB Entry DOI: 10.7270/Q2GM89ZG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50505542 (CHEMBL4576489) Show SMILES [H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)CCOCCOCCOCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F |r,c:63,65,t:60| Show InChI InChI=1S/C50H56BF2N7O7/c1-30-26-31(2)59-39(30)27-33-15-14-32(60(33)51(59,52)53)16-17-41(61)54-18-20-64-22-24-66-25-23-65-21-19-56(4)40-28-42-57-37-12-8-6-10-34(37)44-45-36(29-55-49(45)62)43-35-11-7-9-13-38(35)58(47(43)46(44)57)50(3,67-42)48(40)63-5/h6-15,26-27,40,42,48H,16-25,28-29H2,1-5H3,(H,54,61)(H,55,62)/t40-,42-,48-,50+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal GST-tagged TBK1 expressed in baculovirus expression system using CKtide as substrate inc...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126641 BindingDB Entry DOI: 10.7270/Q2RV0S0K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50326053 (CHEMBL608533 | PKC-412) Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	9.30	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for TBK1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50326053 (CHEMBL608533 | PKC-412) Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	9.30	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to TBK1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50459897 (CHEMBL4226319) Show SMILES CN(CCCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1Cl)C(=O)C1CCC1 |r| Show InChI InChI=1S/C53H74ClN9O9S/c1-36-46(73-35-58-36)38-16-14-37(15-17-38)31-56-49(66)44-30-41(64)33-63(44)51(68)47(53(2,3)4)60-45(65)34-71-28-10-26-69-24-6-7-25-70-27-11-29-72-42-20-18-40(19-21-42)59-52-57-32-43(54)48(61-52)55-22-9-23-62(5)50(67)39-12-8-13-39/h14-21,32,35,39,41,44,47,64H,6-13,22-31,33-34H2,1-5H3,(H,56,66)(H,60,65)(H2,55,57,59,61)/t41-,44+,47-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a
Arvinas LLC Curated by ChEMBL					Assay Description Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system				J Med Chem 61: 583-598 (2018) Article DOI: 10.1021/acs.jmedchem.7b00635 BindingDB Entry DOI: 10.7270/Q2GM89ZG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50516171 (CHEMBL4446892) Show SMILES Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C17H17BrF3N7O2S/c1-10-14(8-28(27-10)9-17(19,20)21)25-16-24-7-13(18)15(26-16)23-6-11-2-4-12(5-3-11)31(22,29)30/h2-5,7-8H,6,9H2,1H3,(H2,22,29,30)(H2,23,24,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a
Cellzome GmbH Curated by ChEMBL					Assay Description Binding affinity to TBK1 in human HEK293/K562/placenta/HepG2 cell lysate mixture incubated for 45 mins by kinobeads based assay				ACS Med Chem Lett 10: 780-785 (2019) Article DOI: 10.1021/acsmedchemlett.9b00027 BindingDB Entry DOI: 10.7270/Q21N84HW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM485818 (US10946017, Compound 20) Show SMILES CN(CCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1Cl)C(=O)C1CCC1 |r| Show InChI InChI=1S/C52H72ClN9O9S/c1-35-45(72-34-57-35)37-15-13-36(14-16-37)30-55-48(65)43-29-40(63)32-62(43)50(67)46(52(2,3)4)59-44(64)33-70-27-9-25-68-23-6-7-24-69-26-10-28-71-41-19-17-39(18-20-41)58-51-56-31-42(53)47(60-51)54-21-22-61(5)49(66)38-11-8-12-38/h13-20,31,34,38,40,43,46,63H,6-12,21-30,32-33H2,1-5H3,(H,55,65)(H,59,64)(H2,54,56,58,60)/t40-,43+,46-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	10.4	n/a	n/a	n/a	n/a	n/a
ARVINAS OPERATIONS, INC. US Patent					Assay Description In vitro degradation assay protocol for compounds 3-33: Panc02.13 cells were purchased from ATCC and cultured in RPMI-1640 (Gibco), supplemented with...				US Patent US10946017 (2021) BindingDB Entry DOI: 10.7270/Q21N848R
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM50308060 (16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...) Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for IKK-epsilon kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM50308060 (16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...) Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to IKK-epsilon				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50459901 (CHEMBL4226591) Show SMILES CN(CCCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1C(F)(F)F)C(=O)C1CCC1 |r| Show InChI InChI=1S/C54H74F3N9O9S/c1-36-46(76-35-61-36)38-16-14-37(15-17-38)31-59-49(69)44-30-41(67)33-66(44)51(71)47(53(2,3)4)63-45(68)34-74-28-10-26-72-24-6-7-25-73-27-11-29-75-42-20-18-40(19-21-42)62-52-60-32-43(54(55,56)57)48(64-52)58-22-9-23-65(5)50(70)39-12-8-13-39/h14-21,32,35,39,41,44,47,67H,6-13,22-31,33-34H2,1-5H3,(H,59,69)(H,63,68)(H2,58,60,62,64)/t41-,44+,47-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a
Arvinas LLC Curated by ChEMBL					Assay Description Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system				J Med Chem 61: 583-598 (2018) Article DOI: 10.1021/acs.jmedchem.7b00635 BindingDB Entry DOI: 10.7270/Q2GM89ZG
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM60665 (BDBM50249542 | US9145414, R406 | US9212178, R406) Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC Show InChI InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for IKK-epsilon kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM485821 (US10946017, Compound 21) Show SMILES CN(CCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1C(F)(F)F)C(=O)C1CCC1 |r| Show InChI InChI=1S/C53H72F3N9O9S/c1-35-45(75-34-60-35)37-15-13-36(14-16-37)30-58-48(68)43-29-40(66)32-65(43)50(70)46(52(2,3)4)62-44(67)33-73-27-9-25-71-23-6-7-24-72-26-10-28-74-41-19-17-39(18-20-41)61-51-59-31-42(53(54,55)56)47(63-51)57-21-22-64(5)49(69)38-11-8-12-38/h13-20,31,34,38,40,43,46,66H,6-12,21-30,32-33H2,1-5H3,(H,58,68)(H,62,67)(H2,57,59,61,63)/t40-,43+,46-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a
ARVINAS OPERATIONS, INC. US Patent					Assay Description In vitro degradation assay protocol for compounds 3-33: Panc02.13 cells were purchased from ATCC and cultured in RPMI-1640 (Gibco), supplemented with...				US Patent US10946017 (2021) BindingDB Entry DOI: 10.7270/Q21N848R
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50505541 (CHEMBL4465866) Show SMILES [H][C@]12C[C@@H](NCCOCCOCCOCCNC(=O)CCC3=[N+]4C(C=C3)=Cc3c(C)cc(C)n3[B-]4(F)F)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r,c:24,26,t:21| Show InChI InChI=1S/C49H54BF2N7O7/c1-29-25-30(2)58-39(29)26-32-14-13-31(59(32)50(58,51)52)15-16-40(60)54-18-20-64-22-24-65-23-21-63-19-17-53-36-27-41-56-37-11-7-5-9-33(37)43-44-35(28-55-48(44)61)42-34-10-6-8-12-38(34)57(46(42)45(43)56)49(3,66-41)47(36)62-4/h5-14,25-26,36,41,47,53H,15-24,27-28H2,1-4H3,(H,54,60)(H,55,61)/t36-,41-,47-,49+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Binding affinity to recombinant human full length N-terminal GST-tagged TBK1 expressed in baculovirus expression system using CKtide as substrate inc...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126641 BindingDB Entry DOI: 10.7270/Q2RV0S0K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50308060 (16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...) Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to TBK1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50308060 (16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...) Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for TBK1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM17051 (BX-795 | BX-795, 3 | N-(3-{[5-iodo-4-({3-[(thiophe...) Show SMILES Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1 Show InChI InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a
Cellzome GmbH Curated by ChEMBL					Assay Description Binding affinity to TBK1 in human HEK293/K562/placenta/HepG2 cell lysate mixture incubated for 45 mins by kinobeads based assay				ACS Med Chem Lett 10: 780-785 (2019) Article DOI: 10.1021/acsmedchemlett.9b00027 BindingDB Entry DOI: 10.7270/Q21N84HW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50516171 (CHEMBL4446892) Show SMILES Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C17H17BrF3N7O2S/c1-10-14(8-28(27-10)9-17(19,20)21)25-16-24-7-13(18)15(26-16)23-6-11-2-4-12(5-3-11)31(22,29)30/h2-5,7-8H,6,9H2,1H3,(H2,22,29,30)(H2,23,24,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a
Cellzome GmbH Curated by ChEMBL					Assay Description Binding affinity to TBK1 in human Ramos cell lysate incubated for 45 mins by kinobeads based assay				ACS Med Chem Lett 10: 780-785 (2019) Article DOI: 10.1021/acsmedchemlett.9b00027 BindingDB Entry DOI: 10.7270/Q21N84HW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM60665 (BDBM50249542 | US9145414, R406 | US9212178, R406) Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC Show InChI InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for TBK1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50111572 (CHEMBL3605057) Show SMILES O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1 Show InChI InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a
Cellzome GmbH Curated by ChEMBL					Assay Description Binding affinity to phosphorylated TBK1 in calyculin A stimulated human Ramos cell lysate incubated for 45 mins by kinobeads based assay				ACS Med Chem Lett 10: 780-785 (2019) Article DOI: 10.1021/acsmedchemlett.9b00027 BindingDB Entry DOI: 10.7270/Q21N84HW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM17051 (BX-795 | BX-795, 3 | N-(3-{[5-iodo-4-({3-[(thiophe...) Show SMILES Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1 Show InChI InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a
Cellzome GmbH Curated by ChEMBL					Assay Description Binding affinity to phosphorylated TBK1 in calyculin A stimulated human Ramos cell lysate incubated for 45 mins by kinobeads based assay				ACS Med Chem Lett 10: 780-785 (2019) Article DOI: 10.1021/acsmedchemlett.9b00027 BindingDB Entry DOI: 10.7270/Q21N84HW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM50505542 (CHEMBL4576489) Show SMILES [H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)CCOCCOCCOCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F |r,c:63,65,t:60| Show InChI InChI=1S/C50H56BF2N7O7/c1-30-26-31(2)59-39(30)27-33-15-14-32(60(33)51(59,52)53)16-17-41(61)54-18-20-64-22-24-66-25-23-65-21-19-56(4)40-28-42-57-37-12-8-6-10-34(37)44-45-36(29-55-49(45)62)43-35-11-7-9-13-38(35)58(47(43)46(44)57)50(3,67-42)48(40)63-5/h6-15,26-27,40,42,48H,16-25,28-29H2,1-5H3,(H,54,61)(H,55,62)/t40-,42-,48-,50+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged IKBKE (unknown origin) expressed in baculovirus infected Sf9 insect cells ...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126641 BindingDB Entry DOI: 10.7270/Q2RV0S0K
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM4552 (4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...) Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for IKK-epsilon kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM50505541 (CHEMBL4465866) Show SMILES [H][C@]12C[C@@H](NCCOCCOCCOCCNC(=O)CCC3=[N+]4C(C=C3)=Cc3c(C)cc(C)n3[B-]4(F)F)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r,c:24,26,t:21| Show InChI InChI=1S/C49H54BF2N7O7/c1-29-25-30(2)58-39(29)26-32-14-13-31(59(32)50(58,51)52)15-16-40(60)54-18-20-64-22-24-65-23-21-63-19-17-53-36-27-41-56-37-11-7-5-9-33(37)43-44-35(28-55-48(44)61)42-34-10-6-8-12-38(34)57(46(42)45(43)56)49(3,66-41)47(36)62-4/h5-14,25-26,36,41,47,53H,15-24,27-28H2,1-4H3,(H,54,60)(H,55,61)/t36-,41-,47-,49+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged IKBKE (unknown origin) expressed in baculovirus infected Sf9 insect cells ...				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126641 BindingDB Entry DOI: 10.7270/Q2RV0S0K
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM50459898 (CHEMBL4227907) Show SMILES CN(CCCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1Br)C(=O)C1CCC1 |r| Show InChI InChI=1S/C53H74BrN9O9S/c1-36-46(73-35-58-36)38-16-14-37(15-17-38)31-56-49(66)44-30-41(64)33-63(44)51(68)47(53(2,3)4)60-45(65)34-71-28-10-26-69-24-6-7-25-70-27-11-29-72-42-20-18-40(19-21-42)59-52-57-32-43(54)48(61-52)55-22-9-23-62(5)50(67)39-12-8-13-39/h14-21,32,35,39,41,44,47,64H,6-13,22-31,33-34H2,1-5H3,(H,56,66)(H,60,65)(H2,55,57,59,61)/t41-,44+,47-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a
Arvinas LLC Curated by ChEMBL					Assay Description Binding affinity to human full length wild-type IKKepsilon expressed in mammalian expression system				J Med Chem 61: 583-598 (2018) Article DOI: 10.1021/acs.jmedchem.7b00635 BindingDB Entry DOI: 10.7270/Q2GM89ZG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50111572 (CHEMBL3605057) Show SMILES O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1 Show InChI InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a
Cellzome GmbH Curated by ChEMBL					Assay Description Binding affinity to TBK1 in human HEK293/K562/placenta/HepG2 cell lysate mixture incubated for 45 mins by kinobeads based assay				ACS Med Chem Lett 10: 780-785 (2019) Article DOI: 10.1021/acsmedchemlett.9b00027 BindingDB Entry DOI: 10.7270/Q21N84HW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50332294 (CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...) Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for TBK1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50459910 (CHEMBL4228790) Show SMILES CN(CCCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1F)C(=O)C1CCC1 |r| Show InChI InChI=1S/C53H74FN9O9S/c1-36-46(73-35-58-36)38-16-14-37(15-17-38)31-56-49(66)44-30-41(64)33-63(44)51(68)47(53(2,3)4)60-45(65)34-71-28-10-26-69-24-6-7-25-70-27-11-29-72-42-20-18-40(19-21-42)59-52-57-32-43(54)48(61-52)55-22-9-23-62(5)50(67)39-12-8-13-39/h14-21,32,35,39,41,44,47,64H,6-13,22-31,33-34H2,1-5H3,(H,56,66)(H,60,65)(H2,55,57,59,61)/t41-,44+,47-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	104	n/a	n/a	n/a	n/a	n/a
Arvinas LLC Curated by ChEMBL					Assay Description Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system				J Med Chem 61: 583-598 (2018) Article DOI: 10.1021/acs.jmedchem.7b00635 BindingDB Entry DOI: 10.7270/Q2GM89ZG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM485825 (US10946017, Compound 24) Show SMILES CN(CCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1F)C(=O)C1CCC1 |r| Show InChI InChI=1S/C52H72FN9O9S/c1-35-45(72-34-57-35)37-15-13-36(14-16-37)30-55-48(65)43-29-40(63)32-62(43)50(67)46(52(2,3)4)59-44(64)33-70-27-9-25-68-23-6-7-24-69-26-10-28-71-41-19-17-39(18-20-41)58-51-56-31-42(53)47(60-51)54-21-22-61(5)49(66)38-11-8-12-38/h13-20,31,34,38,40,43,46,63H,6-12,21-30,32-33H2,1-5H3,(H,55,65)(H,59,64)(H2,54,56,58,60)/t40-,43+,46-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	104	n/a	n/a	n/a	n/a	n/a
ARVINAS OPERATIONS, INC. US Patent					Assay Description In vitro degradation assay protocol for compounds 3-33: Panc02.13 cells were purchased from ATCC and cultured in RPMI-1640 (Gibco), supplemented with...				US Patent US10946017 (2021) BindingDB Entry DOI: 10.7270/Q21N848R
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to TBK1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for TBK1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM485830 (US10946017, Compound 27) Show SMILES CN(CCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1CC=C)C(=O)C1CCC1 |r| Show InChI InChI=1S/C55H77N9O9S/c1-7-13-42-34-58-54(62-50(42)56-24-25-63(6)52(68)41-14-10-15-41)60-43-20-22-45(23-21-43)73-31-12-29-71-27-9-8-26-70-28-11-30-72-36-47(66)61-49(55(3,4)5)53(69)64-35-44(65)32-46(64)51(67)57-33-39-16-18-40(19-17-39)48-38(2)59-37-74-48/h7,16-23,34,37,41,44,46,49,65H,1,8-15,24-33,35-36H2,2-6H3,(H,57,67)(H,61,66)(H2,56,58,60,62)/t44-,46+,49-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a
ARVINAS OPERATIONS, INC. US Patent					Assay Description In vitro degradation assay protocol for compounds 3-33: Panc02.13 cells were purchased from ATCC and cultured in RPMI-1640 (Gibco), supplemented with...				US Patent US10946017 (2021) BindingDB Entry DOI: 10.7270/Q21N848R
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM25118 ((3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazino)-1,...) Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O Show InChI InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for TBK1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50459904 (CHEMBL4227097) Show SMILES CN(CCCNc1nc(Nc2ccc(OCCCOCCCCOCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)cc2)ncc1C=C)C(=O)C1CCC1 |r| Show InChI InChI=1S/C55H77N9O9S/c1-7-40-34-58-54(62-50(40)56-24-11-25-63(6)52(68)42-14-10-15-42)60-43-20-22-45(23-21-43)73-31-13-29-71-27-9-8-26-70-28-12-30-72-36-47(66)61-49(55(3,4)5)53(69)64-35-44(65)32-46(64)51(67)57-33-39-16-18-41(19-17-39)48-38(2)59-37-74-48/h7,16-23,34,37,42,44,46,49,65H,1,8-15,24-33,35-36H2,2-6H3,(H,57,67)(H,61,66)(H2,56,58,60,62)/t44-,46+,49-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a
Arvinas LLC Curated by ChEMBL					Assay Description Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system				J Med Chem 61: 583-598 (2018) Article DOI: 10.1021/acs.jmedchem.7b00635 BindingDB Entry DOI: 10.7270/Q2GM89ZG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50355496 (CHEMBL1908397) Show SMILES O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1 Show InChI InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for TBK1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50326054 (CHEMBL1240703) Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33+,35+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to TBK1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50026612 (BIBF-1120 | Nintedanib | US10981896, Compound Nint...) Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for TBK1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50516171 (CHEMBL4446892) Show SMILES Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C17H17BrF3N7O2S/c1-10-14(8-28(27-10)9-17(19,20)21)25-16-24-7-13(18)15(26-16)23-6-11-2-4-12(5-3-11)31(22,29)30/h2-5,7-8H,6,9H2,1H3,(H2,22,29,30)(H2,23,24,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a
Cellzome GmbH Curated by ChEMBL					Assay Description Binding affinity to phosphorylated TBK1 in calyculin A stimulated human Ramos cell lysate incubated for 45 mins by kinobeads based assay				ACS Med Chem Lett 10: 780-785 (2019) Article DOI: 10.1021/acsmedchemlett.9b00027 BindingDB Entry DOI: 10.7270/Q21N84HW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM17051 (BX-795 | BX-795, 3 | N-(3-{[5-iodo-4-({3-[(thiophe...) Show SMILES Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1 Show InChI InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a
Cellzome GmbH Curated by ChEMBL					Assay Description Binding affinity to TBK1 in human Ramos cell lysate incubated for 45 mins by kinobeads based assay				ACS Med Chem Lett 10: 780-785 (2019) Article DOI: 10.1021/acsmedchemlett.9b00027 BindingDB Entry DOI: 10.7270/Q21N84HW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM31094 (PKC-412 | cid_24202429) Show SMILES [H][C@@]12C[C@@H]([C@H](OC)[C@@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |TLB:11:10:9:4.3.2,17:33:9:4.3.2,THB:24:32:9:4.3.2,5:4:9:10.31.33.32,30:31:9:4.3.2| Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by PubChem BioAssay					Assay Description Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q2HT2MPQ
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM50326053 (CHEMBL608533 | PKC-412) Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for full-length IKK-epsilon				Nat Biotechnol 26: 127-32 (2008) Article DOI: 10.1038/nbt1358 BindingDB Entry DOI: 10.7270/Q2TT4RX2
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM50326053 (CHEMBL608533 | PKC-412) Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for IKK-epsilon kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 244 total )  |  Next  |  Last  >>

Jump to: