Compile Data Set for Download or QSAR

Found 625 hits with Last Name = 'caldwell' and Initial = 'rd'   

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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM291573 (N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(Nc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM291413 (1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Binding affinity to human ERG				Bioorg Med Chem Lett 28: 2939-2944 (2018) Article DOI: 10.1016/j.bmcl.2018.07.008 BindingDB Entry DOI: 10.7270/Q2QR50TC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM291455 (N-(4-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(NC23CC(C2)(CC3)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |(-.82,-6.28,;-2.15,-5.51,;-3.48,-6.28,;-4.82,-5.51,;-4.82,-3.97,;-3.48,-3.2,;-3.48,-1.66,;-4.82,-.89,;-4.82,.65,;-6.28,1.13,;-5.88,-.36,;-7.19,-.12,;-6.28,-1.37,;-6.68,2.61,;-5.59,3.7,;-4.1,3.3,;-5.99,5.19,;-4.9,6.28,;-2.15,-3.97,;-.82,-3.2,;.52,-3.97,;1.85,-3.2,;1.85,-1.66,;3.19,-.89,;4.52,-1.66,;4.52,-3.2,;5.85,-3.97,;7.19,-3.2,;7.19,-1.66,;5.85,-.89,;.52,-.89,;-.82,-1.66,)| Show InChI InChI=1S/C25H25N5O2/c1-2-20(31)29-24-12-13-25(14-24,15-24)30-23-21(22(26)27-16-28-23)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H,29,31)(H3,26,27,28,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM291452 (N-((1R,3S)-3-((6-amino-5-(4-phenoxyphenyl)pyrimidi...) Show SMILES Nc1ncnc(N[C@H]2CCC[C@H](C2)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r| Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-5,9-14,16,18-19H,1,6-8,15H2,(H,29,31)(H3,26,27,28,30)/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50463725 (CHEMBL4242598) Show SMILES [H][C@]12CN(c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3)[C@]([H])(CN1C(=O)C=C)C2 |r| Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Binding affinity to human ERG				Bioorg Med Chem Lett 28: 2939-2944 (2018) Article DOI: 10.1016/j.bmcl.2018.07.008 BindingDB Entry DOI: 10.7270/Q2QR50TC
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM291522 (1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...) Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291635 (1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...) Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C#C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H25N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h1,3-11,17-18H,12-16H2,(H3,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
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 Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay				Bioorg Med Chem Lett 28: 2939-2944 (2018) Article DOI: 10.1016/j.bmcl.2018.07.008 BindingDB Entry DOI: 10.7270/Q2QR50TC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50519156 (CHEMBL4466205) Show SMILES C=CC(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2)c2ccccc12 |r| Show InChI InChI=1S/C27H25N3O2/c1-2-26(31)29-18-8-9-21(19-29)30-25-13-7-6-12-24(25)27(28-30)20-14-16-23(17-15-20)32-22-10-4-3-5-11-22/h2-7,10-17,21H,1,8-9,18-19H2/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291634 (1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...) Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)CCl)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C24H26ClN5O2/c25-14-21(31)30-12-10-17(11-13-30)15-27-24-22(23(26)28-16-29-24)18-6-8-20(9-7-18)32-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2,(H3,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50463725 (CHEMBL4242598) Show SMILES [H][C@]12CN(c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3)[C@]([H])(CN1C(=O)C=C)C2 |r| Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay				Bioorg Med Chem Lett 28: 2939-2944 (2018) Article DOI: 10.1016/j.bmcl.2018.07.008 BindingDB Entry DOI: 10.7270/Q2QR50TC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466204 (CHEMBL4288997) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)N1CCC(F)(F)CC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C24H28F2N6O2/c1-2-21(33)28-17-9-12-32(15-17)20-8-7-19(22(27)34)23(30-20)29-16-3-5-18(6-4-16)31-13-10-24(25,26)11-14-31/h2-8,17H,1,9-15H2,(H2,27,34)(H,28,33)(H,29,30)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291389 (5-(4-phenoxyphenyl)-N4-((1-(vinylsulfonyl)piperidi...) Show SMILES Nc1ncnc(NCC2CCN(CC2)S(=O)(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C24H27N5O3S/c1-2-33(30,31)29-14-12-18(13-15-29)16-26-24-22(23(25)27-17-28-24)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM291512 (N-(3-(4-amino-6-((4-phenoxyphenyl)amino)pyrimidin-...) Show SMILES Nc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1-c1cccc(NC(=O)C=C)c1 Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-19-8-6-7-17(15-19)23-24(26)27-16-28-25(23)30-18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged human EGFR (696 to end aminoacids) expressed in baculovirus infected Sf21 cells				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466202 (CHEMBL4278321) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)N1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C24H30N6O2/c1-2-22(31)26-18-12-15-30(16-18)21-11-10-20(23(25)32)24(28-21)27-17-6-8-19(9-7-17)29-13-4-3-5-14-29/h2,6-11,18H,1,3-5,12-16H2,(H2,25,32)(H,26,31)(H,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	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466206 (CHEMBL4281335) Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C25H32N6O3/c1-4-23(32)27-19-11-12-30(15-19)22-10-9-21(24(26)33)25(29-22)28-18-5-7-20(8-6-18)31-13-16(2)34-17(3)14-31/h4-10,16-17,19H,1,11-15H2,2-3H3,(H2,26,33)(H,27,32)(H,28,29)/t16-,17+,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50463727 (CHEMBL4245727) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,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	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50463727 (CHEMBL4245727) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C24H28N6O4/c1-2-21(31)26-18-9-10-30(15-18)20-8-7-19(22(25)32)23(28-20)27-17-5-3-16(4-6-17)24(33)29-11-13-34-14-12-29/h2-8,18H,1,9-15H2,(H2,25,32)(H,26,31)(H,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	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of BTK (unknown origin)				Bioorg Med Chem Lett 28: 2939-2944 (2018) Article DOI: 10.1016/j.bmcl.2018.07.008 BindingDB Entry DOI: 10.7270/Q2QR50TC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466208 (CHEMBL4282893) Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cn1 |r| Show InChI InChI=1S/C24H31N7O3/c1-4-22(32)27-18-9-10-30(14-18)21-8-6-19(23(25)33)24(29-21)28-17-5-7-20(26-11-17)31-12-15(2)34-16(3)13-31/h4-8,11,15-16,18H,1,9-10,12-14H2,2-3H3,(H2,25,33)(H,27,32)(H,28,29)/t15-,16+,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291413 (1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466203 (CHEMBL4286628) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(nc1)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C22H27N7O3/c1-2-20(30)25-16-7-8-29(14-16)19-6-4-17(21(23)31)22(27-19)26-15-3-5-18(24-13-15)28-9-11-32-12-10-28/h2-6,13,16H,1,7-12,14H2,(H2,23,31)(H,25,30)(H,26,27)/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466207 (CHEMBL4278717) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(nc1)N1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C23H29N7O2/c1-2-21(31)26-17-10-13-30(15-17)20-9-7-18(22(24)32)23(28-20)27-16-6-8-19(25-14-16)29-11-4-3-5-12-29/h2,6-9,14,17H,1,3-5,10-13,15H2,(H2,24,32)(H,26,31)(H,27,28)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466205 (CHEMBL4285083) Show SMILES CC1CN(CC(C)O1)C(=O)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C26H32N6O4/c1-4-23(33)28-20-11-12-31(15-20)22-10-9-21(24(27)34)25(30-22)29-19-7-5-18(6-8-19)26(35)32-13-16(2)36-17(3)14-32/h4-10,16-17,20H,1,11-15H2,2-3H3,(H2,27,34)(H,28,33)(H,29,30)/t16?,17?,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291513 (N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)o...) Show SMILES Nc1ncnc(Oc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H20N4O3/c1-2-22(30)29-18-7-6-10-21(15-18)32-25-23(24(26)27-16-28-25)17-11-13-20(14-12-17)31-19-8-4-3-5-9-19/h2-16H,1H2,(H,29,30)(H2,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291573 (N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(Nc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM291573 (N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(Nc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of N-terminal GST-tagged human EGFR (696 to end aminoacids) expressed in baculovirus infected Sf21 cells				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50463723 (CHEMBL4250200) Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1CCN(CC1)C(=O)C=C Show InChI InChI=1S/C25H24N4O4/c1-2-23(30)29-16-14-28(15-17-29)22-13-12-21(24(26)31)25(27-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13H,1,14-17H2,(H2,26,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay				Bioorg Med Chem Lett 28: 2939-2944 (2018) Article DOI: 10.1016/j.bmcl.2018.07.008 BindingDB Entry DOI: 10.7270/Q2QR50TC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50463729 (CHEMBL4246399) Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1CC2CCC(C1)N2C(=O)C=C Show InChI InChI=1S/C27H26N4O4/c1-2-25(32)31-18-8-9-19(31)17-30(16-18)24-15-14-23(26(28)33)27(29-24)35-22-12-10-21(11-13-22)34-20-6-4-3-5-7-20/h2-7,10-15,18-19H,1,8-9,16-17H2,(H2,28,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay				Bioorg Med Chem Lett 28: 2939-2944 (2018) Article DOI: 10.1016/j.bmcl.2018.07.008 BindingDB Entry DOI: 10.7270/Q2QR50TC
					More data for this Ligand-Target Pair
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 Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in human PBMC				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					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 Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced CD69 expression incubated for 1 hr by flow cytometric analysis				Bioorg Med Chem Lett 28: 2939-2944 (2018) Article DOI: 10.1016/j.bmcl.2018.07.008 BindingDB Entry DOI: 10.7270/Q2QR50TC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291515 (N-(3-((2-amino-3-(4-phenoxyphenyl)pyridin-4-yl)oxy...) Show SMILES Nc1nccc(Oc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C26H21N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h2-17H,1H2,(H2,27,28)(H,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291425 ((S)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-...) Show SMILES Nc1ncnc(N[C@H]2CCN(C2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r| Show InChI InChI=1S/C23H23N5O2/c1-2-20(29)28-13-12-17(14-28)27-23-21(22(24)25-15-26-23)16-8-10-19(11-9-16)30-18-6-4-3-5-7-18/h2-11,15,17H,1,12-14H2,(H3,24,25,26,27)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291625 (1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...) Show SMILES Nc1ncnc(NCC2(O)CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H27N5O3/c1-2-21(31)30-14-12-25(32,13-15-30)16-27-24-22(23(26)28-17-29-24)18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h2-11,17,32H,1,12-16H2,(H3,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291549 ((S)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-...) Show SMILES Nc1ncnc(N[C@H]2CCCN(C2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r| Show InChI InChI=1S/C24H25N5O2/c1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466209 (CHEMBL4290066) Show SMILES CC(C)(C)NC(=O)c1ccc(Nc2nc(ccc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay				Bioorg Med Chem Lett 28: 3307-3311 (2018) Article DOI: 10.1016/j.bmcl.2018.09.018 BindingDB Entry DOI: 10.7270/Q2J96914
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291512 (N-(3-(4-amino-6-((4-phenoxyphenyl)amino)pyrimidin-...) Show SMILES Nc1ncnc(Nc2ccc(Oc3ccccc3)cc2)c1-c1cccc(NC(=O)C=C)c1 Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-19-8-6-7-17(15-19)23-24(26)27-16-28-25(23)30-18-11-13-21(14-12-18)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291522 (1-(4-(((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)...) Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291610 (1-(4-(((6-amino-5-(4-(3-fluorophenoxy)phenyl)pyrim...) Show SMILES Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1-c1ccc(Oc2cccc(F)c2)cc1 Show InChI InChI=1S/C25H26FN5O2/c1-2-22(32)31-12-10-17(11-13-31)15-28-25-23(24(27)29-16-30-25)18-6-8-20(9-7-18)33-21-5-3-4-19(26)14-21/h2-9,14,16-17H,1,10-13,15H2,(H3,27,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50463725 (CHEMBL4242598) Show SMILES [H][C@]12CN(c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3)[C@]([H])(CN1C(=O)C=C)C2 |r| Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a	n/a
EMD Serono Research & Development Institute, Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced CD69 expression incubated for 1 hr by flow cytometric analysis				Bioorg Med Chem Lett 28: 2939-2944 (2018) Article DOI: 10.1016/j.bmcl.2018.07.008 BindingDB Entry DOI: 10.7270/Q2QR50TC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291513 (N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)o...) Show SMILES Nc1ncnc(Oc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H20N4O3/c1-2-22(30)29-18-7-6-10-21(15-18)32-25-23(24(26)27-16-28-25)17-11-13-20(14-12-17)31-19-8-4-3-5-9-19/h2-16H,1H2,(H,29,30)(H2,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by go...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM291455 (N-(4-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...) Show SMILES Nc1ncnc(NC23CC(C2)(CC3)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |(-.82,-6.28,;-2.15,-5.51,;-3.48,-6.28,;-4.82,-5.51,;-4.82,-3.97,;-3.48,-3.2,;-3.48,-1.66,;-4.82,-.89,;-4.82,.65,;-6.28,1.13,;-5.88,-.36,;-7.19,-.12,;-6.28,-1.37,;-6.68,2.61,;-5.59,3.7,;-4.1,3.3,;-5.99,5.19,;-4.9,6.28,;-2.15,-3.97,;-.82,-3.2,;.52,-3.97,;1.85,-3.2,;1.85,-1.66,;3.19,-.89,;4.52,-1.66,;4.52,-3.2,;5.85,-3.97,;7.19,-3.2,;7.19,-1.66,;5.85,-.89,;.52,-.89,;-.82,-1.66,)| Show InChI InChI=1S/C25H25N5O2/c1-2-20(31)29-24-12-13-25(14-24,15-24)30-23-21(22(26)27-16-28-23)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H,29,31)(H3,26,27,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKK...				J Med Chem 62: 7643-7655 (2019) Article DOI: 10.1021/acs.jmedchem.9b00794 BindingDB Entry DOI: 10.7270/Q21R6TXT
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM378834 (US10266528, Compound 12 | US10266528, Compound 13) Show SMILES CC(C)(C)c1noc(n1)C(=O)NC1CCCCc2cc(ccc12)-c1ccnc2[nH]c(=O)[nH]c12 |w:12.12| Show InChI InChI=1S/C24H24N6O3/c1-24(2,3)22-29-21(33-30-22)20(31)26-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-25-19-18(16)27-23(32)28-19/h8-12,17H,4-7H2,1-3H3,(H,26,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...				Bioorg Med Chem Lett 17: 5630-3 (2007) BindingDB Entry DOI: 10.7270/Q28S4S6R
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM378835 (US10266528, Compound 19) Show SMILES CC(C)(C)c1nc(no1)C(=O)NCc1ccc(cc1C(F)(F)F)-c1ccnc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C21H19F3N6O3/c1-20(2,3)18-28-16(30-33-18)17(31)26-9-11-5-4-10(8-13(11)21(22,23)24)12-6-7-25-15-14(12)27-19(32)29-15/h4-8H,9H2,1-3H3,(H,26,31)(H2,25,27,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...				Bioorg Med Chem Lett 17: 5630-3 (2007) BindingDB Entry DOI: 10.7270/Q28S4S6R
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM378836 (US10266528, Compound 11) Show SMILES CC(C)(C)c1noc(n1)C(=O)NC1CCCCc2cc(ccc12)-c1ccnc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C24H24N6O3/c1-24(2,3)22-29-21(33-30-22)20(31)26-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-25-19-18(16)27-23(32)28-19/h8-12,17H,4-7H2,1-3H3,(H,26,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...				Bioorg Med Chem Lett 17: 5630-3 (2007) BindingDB Entry DOI: 10.7270/Q28S4S6R
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM378837 (US10266528, Compound 14) Show SMILES CC(C)(C)c1cc(on1)C(=O)NC1CCCCc2cc(ccc12)-c1ccnc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C25H25N5O3/c1-25(2,3)20-13-19(33-30-20)23(31)27-18-7-5-4-6-14-12-15(8-9-16(14)18)17-10-11-26-22-21(17)28-24(32)29-22/h8-13,18H,4-7H2,1-3H3,(H,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...				Bioorg Med Chem Lett 17: 5630-3 (2007) BindingDB Entry DOI: 10.7270/Q28S4S6R
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM378838 (US10266528, Compound 1) Show SMILES CC(C)(C)c1noc(n1)C(=O)NCc1ccc(cc1C(F)(F)F)-c1ccnc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C21H19F3N6O3/c1-20(2,3)18-29-17(33-30-18)16(31)26-9-11-5-4-10(8-13(11)21(22,23)24)12-6-7-25-15-14(12)27-19(32)28-15/h4-8H,9H2,1-3H3,(H,26,31)(H2,25,27,28,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...				Bioorg Med Chem Lett 17: 5630-3 (2007) BindingDB Entry DOI: 10.7270/Q28S4S6R
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM378839 (US10266528, Compound 23) Show SMILES Cc1cc(ccc1CNC(=O)c1nc(no1)C(C)(C)C)-c1ccnc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C21H22N6O3/c1-11-9-12(14-7-8-22-16-15(14)24-20(29)25-16)5-6-13(11)10-23-17(28)18-26-19(27-30-18)21(2,3)4/h5-9H,10H2,1-4H3,(H,23,28)(H2,22,24,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...				Bioorg Med Chem Lett 17: 5630-3 (2007) BindingDB Entry DOI: 10.7270/Q28S4S6R
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM378840 (US10266528, Compound 17) Show SMILES CC(C)(C)c1noc(n1)C(=O)NCc1ccc(cc1C1CC1)-c1ccnc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C23H24N6O3/c1-23(2,3)21-28-20(32-29-21)19(30)25-11-14-7-6-13(10-16(14)12-4-5-12)15-8-9-24-18-17(15)26-22(31)27-18/h6-10,12H,4-5,11H2,1-3H3,(H,25,30)(H2,24,26,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...				Bioorg Med Chem Lett 17: 5630-3 (2007) BindingDB Entry DOI: 10.7270/Q28S4S6R
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM378841 (US10266528, Compound 16) Show SMILES Cc1cc(c(F)cc1CNC(=O)c1nc(no1)C(C)(C)C)-c1ccnc2[nH]c(=O)[nH]c12 Show InChI InChI=1S/C21H21FN6O3/c1-10-7-13(12-5-6-23-16-15(12)25-20(30)26-16)14(22)8-11(10)9-24-17(29)18-27-19(28-31-18)21(2,3)4/h5-8H,9H2,1-4H3,(H,24,29)(H2,23,25,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC...				Bioorg Med Chem Lett 17: 5630-3 (2007) BindingDB Entry DOI: 10.7270/Q28S4S6R
					More data for this Ligand-Target Pair

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