Compile Data Set for Download or QSAR

Found 102 hits with Last Name = 'benoit' and Initial = 'e'   

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
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235671 (CHEMBL4097212) Show SMILES CCCCCCCCCCCC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C27H33ClO3/c1-2-3-4-5-6-7-8-9-10-13-22(20-16-18-21(28)19-17-20)25-26(29)23-14-11-12-15-24(23)31-27(25)30/h11-12,14-19,22,29H,2-10,13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235661 (CHEMBL4088796) Show SMILES CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\Cc1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C29H44O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-26-28(30)25-17-6-7-18-27(25)32-29(26)31/h6-7,17-19,21-23,30H,8-16,20H2,1-5H3/b24-19+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235667 (CHEMBL4080688) Show SMILES CCCCCCCCCCCC(c1ccc(F)cc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C27H33FO3/c1-2-3-4-5-6-7-8-9-10-13-22(20-16-18-21(28)19-17-20)25-26(29)23-14-11-12-15-24(23)31-27(25)30/h11-12,14-19,22,29H,2-10,13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235670 (CHEMBL4079988) Show SMILES CCCCCCCCCCCC(c1ccccc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C27H34O3/c1-2-3-4-5-6-7-8-9-13-18-22(21-16-11-10-12-17-21)25-26(28)23-19-14-15-20-24(23)30-27(25)29/h10-12,14-17,19-20,22,28H,2-9,13,18H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235673 (CHEMBL4060572) Show SMILES CCCCCCCCCCCCc1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C21H30O3/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(22)17-14-12-13-16-19(17)24-21(18)23/h12-14,16,22H,2-11,15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235668 (CHEMBL4098946) Show SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)CCc1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C29H46O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-26-28(30)25-17-6-7-18-27(25)32-29(26)31/h6-7,17-18,21-24,30H,8-16,19-20H2,1-5H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of neutral endopeptidase in human umbilical vein endothelial cells				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235672 (CHEMBL4061606) Show SMILES CCCCCCCCCCCc1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-14-17-19(21)16-13-11-12-15-18(16)23-20(17)22/h11-13,15,21H,2-10,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235674 (CHEMBL4070018) Show SMILES CCCCCCCCCCCC(c1ccc(Cl)cc1Cl)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C27H32Cl2O3/c1-2-3-4-5-6-7-8-9-10-13-21(20-17-16-19(28)18-23(20)29)25-26(30)22-14-11-12-15-24(22)32-27(25)31/h11-12,14-18,21,30H,2-10,13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235664 (CHEMBL4083422) Show SMILES CCCCCCCCCCc1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C19H26O3/c1-2-3-4-5-6-7-8-9-13-16-18(20)15-12-10-11-14-17(15)22-19(16)21/h10-12,14,20H,2-9,13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235665 (CHEMBL4104227) Show SMILES CCCCCCCCCCCC(c1ccc(OC)cc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C28H36O4/c1-3-4-5-6-7-8-9-10-11-14-23(21-17-19-22(31-2)20-18-21)26-27(29)24-15-12-13-16-25(24)32-28(26)30/h12-13,15-20,23,29H,3-11,14H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of Endothelin-converting enzyme of guinea pig lung membrane				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235669 (CHEMBL4080910) Show SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C35H50O3/c1-25(2)14-11-15-26(3)16-12-17-27(4)18-13-19-28(5)24-31(29-20-7-6-8-21-29)33-34(36)30-22-9-10-23-32(30)38-35(33)37/h6-10,20-23,25-28,31,36H,11-19,24H2,1-5H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM768 (4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one | CH...) Show SMILES CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235663 (CHEMBL4070271) Show SMILES CCCCCCCCc1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C17H22O3/c1-2-3-4-5-6-7-11-14-16(18)13-10-8-9-12-15(13)20-17(14)19/h8-10,12,18H,2-7,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50343352 (2-hydroxy-3-(3-oxo-1-phenylbutyl)-4H-chromen-4-one...) Show SMILES CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	600	-36.9	n/a	n/a	n/a	n/a	n/a	7.4	37
Institut National de Recherche Agronomique (INRA)-Vetagro Sup, Veterinary School of Lyon					Assay Description Briefly, standard reactions were performed in 200 mM Hepes buffer, pH 7.4, containing 150 mM KCl, 1 mM dithiothreitol, 0.25 to 2 g liter-1...				J Biol Chem 288: 28733-42 (2013) Article DOI: 10.1074/jbc.M113.457119 BindingDB Entry DOI: 10.7270/Q27943HC
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Homo sapiens (Human))	BDBM50343352 (2-hydroxy-3-(3-oxo-1-phenylbutyl)-4H-chromen-4-one...) Show SMILES CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	1.80E+3	-34.1	n/a	n/a	n/a	n/a	n/a	7.4	37
Institut National de Recherche Agronomique (INRA)-Vetagro Sup, Veterinary School of Lyon					Assay Description Briefly, standard reactions were performed in 200 mM Hepes buffer, pH 7.4, containing 150 mM KCl, 1 mM dithiothreitol, 0.25 to 2 g liter-1...				J Biol Chem 288: 28733-42 (2013) Article DOI: 10.1074/jbc.M113.457119 BindingDB Entry DOI: 10.7270/Q27943HC
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235662 (CHEMBL4091210) Show SMILES CCCCCCc1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C15H18O3/c1-2-3-4-5-9-12-14(16)11-8-6-7-10-13(11)18-15(12)17/h6-8,10,16H,2-5,9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1 (Rattus norvegicus (Rat))	BDBM50235666 (CHEMBL4104918) Show SMILES CCCCCCCCCCCC(c1ccc(cc1)C(C)(C)C)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C31H42O3/c1-5-6-7-8-9-10-11-12-13-16-25(23-19-21-24(22-20-23)31(2,3)4)28-29(32)26-17-14-15-18-27(26)34-30(28)33/h14-15,17-22,25,32H,5-13,16H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Claude Bernard Lyon 1 Curated by ChEMBL					Assay Description Inhibition of neutral endopeptidase in human umbilical vein endothelial cells				Bioorg Med Chem Lett 27: 1598-1601 (2017) Article DOI: 10.1016/j.bmcl.2017.02.017 BindingDB Entry DOI: 10.7270/Q2XP7764
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1-like protein 1 (Rattus norvegicus (Rat))	BDBM50343352 (2-hydroxy-3-(3-oxo-1-phenylbutyl)-4H-chromen-4-one...) Show SMILES CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	3.26E+4	-26.6	n/a	n/a	n/a	n/a	n/a	7.4	37
Institut National de Recherche Agronomique (INRA)-Vetagro Sup, Veterinary School of Lyon					Assay Description Briefly, standard reactions were performed in 200 mM Hepes buffer, pH 7.4, containing 150 mM KCl, 1 mM dithiothreitol, 0.25 to 2 g liter-1...				J Biol Chem 288: 28733-42 (2013) Article DOI: 10.1074/jbc.M113.457119 BindingDB Entry DOI: 10.7270/Q27943HC
					More data for this Ligand-Target Pair
Vitamin K epoxide reductase complex subunit 1-like protein 1 (Homo sapiens (Human))	BDBM50343352 (2-hydroxy-3-(3-oxo-1-phenylbutyl)-4H-chromen-4-one...) Show SMILES CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O Show InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	5.20E+4	-25.4	n/a	n/a	n/a	n/a	n/a	7.4	37
Institut National de Recherche Agronomique (INRA)-Vetagro Sup, Veterinary School of Lyon					Assay Description Briefly, standard reactions were performed in 200 mM Hepes buffer, pH 7.4, containing 150 mM KCl, 1 mM dithiothreitol, 0.25 to 2 g liter-1...				J Biol Chem 288: 28733-42 (2013) Article DOI: 10.1074/jbc.M113.457119 BindingDB Entry DOI: 10.7270/Q27943HC
					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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377836 (1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/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	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521321 (CHEMBL4442732) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)/t16-/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	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521322 (CHEMBL4436118) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)/t16-/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	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521317 (CHEMBL4559065) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)\C=C\C(F)F |r| Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+/t16-/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	0.410	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50512857 (CHEMBL4456283 | US10815213, Example 15) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)/t16-/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	0.640	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521316 (CHEMBL4560385) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521315 (CHEMBL4469663) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cn2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C21H20ClN7O2/c22-14-5-8-17(26-10-14)31-16-6-3-13(4-7-16)19-18(21(25)30)20(24)29(27-19)15-2-1-9-28(11-15)12-23/h3-8,10,15H,1-2,9,11,24H2,(H2,25,30)/t15-/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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50512857 (CHEMBL4456283 | US10815213, Example 15) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)/t16-/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	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521318 (CHEMBL4440096 | US10815213, Example 151) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)\C=C\CO |r| Show InChI InChI=1S/C25H25F2N5O4/c26-16-7-10-20(19(27)13-16)36-18-8-5-15(6-9-18)23-22(25(29)35)24(28)32(30-23)17-3-1-11-31(14-17)21(34)4-2-12-33/h2,4-10,13,17,33H,1,3,11-12,14,28H2,(H2,29,35)/b4-2+/t17-/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	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521312 (CHEMBL4456974 | US10815213, Example 116) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cccc(n2)C(F)(F)F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F3N7O2/c23-22(24,25)16-4-1-5-17(29-16)34-15-8-6-13(7-9-15)19-18(21(28)33)20(27)32(30-19)14-3-2-10-31(11-14)12-26/h1,4-9,14H,2-3,10-11,27H2,(H2,28,33)/t14-/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	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521314 (CHEMBL4556666 | US10815213, Example 145) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)\C=C\CF |r| Show InChI InChI=1S/C25H24F3N5O3/c26-11-1-4-21(34)32-12-2-3-17(14-32)33-24(29)22(25(30)35)23(31-33)15-5-8-18(9-6-15)36-20-10-7-16(27)13-19(20)28/h1,4-10,13,17H,2-3,11-12,14,29H2,(H2,30,35)/b4-1+/t17-/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	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521316 (CHEMBL4560385) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521322 (CHEMBL4436118) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)/t16-/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	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincub...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					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	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincub...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521313 (CHEMBL4572913) Show SMILES CN(C)C\C=C\C(=O)N1CCC[C@H](C1)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C27H30F2N6O3/c1-33(2)13-4-6-23(36)34-14-3-5-19(16-34)35-26(30)24(27(31)37)25(32-35)17-7-10-20(11-8-17)38-22-12-9-18(28)15-21(22)29/h4,6-12,15,19H,3,5,13-14,16,30H2,1-2H3,(H2,31,37)/b6-4+/t19-/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	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50521322 (CHEMBL4436118) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmic domain expressed in baculovirus expression system using FAM-Srctide...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521311 (CHEMBL4591391 | US10815213, Example 150) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C(F)=C |r| Show InChI InChI=1S/C24H22F3N5O3/c1-13(25)24(34)31-10-2-3-16(12-31)32-22(28)20(23(29)33)21(30-32)14-4-7-17(8-5-14)35-19-9-6-15(26)11-18(19)27/h4-9,11,16H,1-3,10,12,28H2,(H2,29,33)/t16-/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	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521315 (CHEMBL4469663) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cn2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C21H20ClN7O2/c22-14-5-8-17(26-10-14)31-16-6-3-13(4-7-16)19-18(21(25)30)20(24)29(27-19)15-2-1-9-28(11-15)12-23/h3-8,10,15H,1-2,9,11,24H2,(H2,25,30)/t15-/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	6.20	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377824 ((R)-5-amino-3-(4-((5-chloro-3-fluoropyridin-2-yl)o...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C21H19ClFN7O2/c22-13-8-16(23)21(27-9-13)32-15-5-3-12(4-6-15)18-17(20(26)31)19(25)30(28-18)14-2-1-7-29(10-14)11-24/h3-6,8-9,14H,1-2,7,10,25H2,(H2,26,31)/t14-/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	7.60	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521312 (CHEMBL4456974 | US10815213, Example 116) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cccc(n2)C(F)(F)F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F3N7O2/c23-22(24,25)16-4-1-5-17(29-16)34-15-8-6-13(7-9-15)19-18(21(28)33)20(27)32(30-19)14-3-2-10-31(11-14)12-26/h1,4-9,14H,2-3,10-11,27H2,(H2,28,33)/t14-/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	15	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM377836 (1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated fo...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521321 (CHEMBL4442732) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)/t16-/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	17	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincub...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated fo...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377824 ((R)-5-amino-3-(4-((5-chloro-3-fluoropyridin-2-yl)o...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C21H19ClFN7O2/c22-13-8-16(23)21(27-9-13)32-15-5-3-12(4-6-15)18-17(20(26)31)19(25)30(28-18)14-2-1-7-29(10-14)11-24/h3-6,8-9,14H,1-2,7,10,25H2,(H2,26,31)/t14-/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	19	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50512857 (CHEMBL4456283 | US10815213, Example 15) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)/t16-/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	21	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-human IgE antibody-stimulated histamine release pretreated for 2 hrs followed by...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50521321 (CHEMBL4442732) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated fo...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521318 (CHEMBL4440096 | US10815213, Example 151) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)\C=C\CO |r| Show InChI InChI=1S/C25H25F2N5O4/c26-16-7-10-20(19(27)13-16)36-18-8-5-15(6-9-18)23-22(25(29)35)24(28)32(30-23)17-3-1-11-31(14-17)21(34)4-2-12-33/h2,4-10,13,17,33H,1,3,11-12,14,28H2,(H2,29,35)/b4-2+/t17-/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	33	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincub...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521312 (CHEMBL4456974 | US10815213, Example 116) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cccc(n2)C(F)(F)F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F3N7O2/c23-22(24,25)16-4-1-5-17(29-16)34-15-8-6-13(7-9-15)19-18(21(28)33)20(27)32(30-19)14-3-2-10-31(11-14)12-26/h1,4-9,14H,2-3,10-11,27H2,(H2,28,33)/t14-/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	33	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of CD69 expression on B cells pretreated for 1 ...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521312 (CHEMBL4456974 | US10815213, Example 116) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cccc(n2)C(F)(F)F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F3N7O2/c23-22(24,25)16-4-1-5-17(29-16)34-15-8-6-13(7-9-15)19-18(21(28)33)20(27)32(30-19)14-3-2-10-31(11-14)12-26/h1,4-9,14H,2-3,10-11,27H2,(H2,28,33)/t14-/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	36	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincub...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmic domain expressed in baculovirus expression system using FAM-Srctide...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair

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