Compile Data Set for Download or QSAR

Found 31 hits Enz. Inhib. hit(s) with all data for entry = 50003054   

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
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466323 (CHEMBL4279353) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(CCN2CCCC2)cc1)N1C[C@@H](NC(=O)C=C)C2(CC2)C1 |r| Show InChI InChI=1S/C27H34N6O2/c1-2-24(34)30-22-17-33(18-27(22)12-13-27)23-10-9-21(25(28)35)26(31-23)29-20-7-5-19(6-8-20)11-16-32-14-3-4-15-32/h2,5-10,22H,1,3-4,11-18H2,(H2,28,35)(H,29,31)(H,30,34)/t22-/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	0.0900	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466316 (CHEMBL4276669) Show SMILES [H][C@@]12CN(c3ccc(C(N)=O)c(Nc4ccc(C)nc4)n3)[C@@]([H])(CN1C(=O)C=C)C2 |r| Show InChI InChI=1S/C20H22N6O2/c1-3-18(27)26-11-14-8-15(26)10-25(14)17-7-6-16(19(21)28)20(24-17)23-13-5-4-12(2)22-9-13/h3-7,9,14-15H,1,8,10-11H2,2H3,(H2,21,28)(H,23,24)/t14-,15-/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	0.100	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466325 (CHEMBL4279430) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(CCN2CCCC2)cc1)N1CCN(CC1)C(=O)C=C Show InChI InChI=1S/C25H32N6O2/c1-2-23(32)31-17-15-30(16-18-31)22-10-9-21(24(26)33)25(28-22)27-20-7-5-19(6-8-20)11-14-29-12-3-4-13-29/h2,5-10H,1,3-4,11-18H2,(H2,26,33)(H,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	0.300	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466328 (CHEMBL4290540) Show SMILES NC(=O)c1cnc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C23H27N7O4/c1-2-19(31)26-17-7-8-30(14-17)23-25-13-18(20(24)32)21(28-23)27-16-5-3-15(4-6-16)22(33)29-9-11-34-12-10-29/h2-6,13,17H,1,7-12,14H2,(H2,24,32)(H,26,31)(H,25,27,28)/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	0.5	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					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	0.600	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466320 (CHEMBL4277754) Show SMILES CC1CN(CC(C)O1)C(=O)c1ccc(Nc2nc(ncc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C25H31N7O4/c1-4-21(33)28-19-9-10-31(14-19)25-27-11-20(22(26)34)23(30-25)29-18-7-5-17(6-8-18)24(35)32-12-15(2)36-16(3)13-32/h4-8,11,15-16,19H,1,9-10,12-14H2,2-3H3,(H2,26,34)(H,28,33)(H,27,29,30)/t15?,16?,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	1.10	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466322 (CHEMBL4292583) Show SMILES CN([C@H]1CCN(C1)c1ccc(C(N)=O)c(Nc2ccc(CCN3CCCC3)cc2)n1)C(=O)C=C |r| Show InChI InChI=1S/C26H34N6O2/c1-3-24(33)30(2)21-13-17-32(18-21)23-11-10-22(25(27)34)26(29-23)28-20-8-6-19(7-9-20)12-16-31-14-4-5-15-31/h3,6-11,21H,1,4-5,12-18H2,2H3,(H2,27,34)(H,28,29)/t21-/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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466316 (CHEMBL4276669) Show SMILES [H][C@@]12CN(c3ccc(C(N)=O)c(Nc4ccc(C)nc4)n3)[C@@]([H])(CN1C(=O)C=C)C2 |r| Show InChI InChI=1S/C20H22N6O2/c1-3-18(27)26-11-14-8-15(26)10-25(14)17-7-6-16(19(21)28)20(24-17)23-13-5-4-12(2)22-9-13/h3-7,9,14-15H,1,8,10-11H2,2H3,(H2,21,28)(H,23,24)/t14-,15-/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	1.40	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 BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					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	1.5	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466321 (CHEMBL4285813) Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(N3CC[C@@H](C3)NC(=O)C=C)c(F)cc2C(N)=O)cc1 |r| Show InChI InChI=1S/C25H31FN6O3/c1-4-22(33)28-18-9-10-31(14-18)25-21(26)11-20(23(27)34)24(30-25)29-17-5-7-19(8-6-17)32-12-15(2)35-16(3)13-32/h4-8,11,15-16,18H,1,9-10,12-14H2,2-3H3,(H2,27,34)(H,28,33)(H,29,30)/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	1.60	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466331 (CHEMBL4277875) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(CCN2CCCC2)cc1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C25H32N6O2/c1-2-23(32)27-20-12-16-31(17-20)22-10-9-21(24(26)33)25(29-22)28-19-7-5-18(6-8-19)11-15-30-13-3-4-14-30/h2,5-10,20H,1,3-4,11-17H2,(H2,26,33)(H,27,32)(H,28,29)/t20-/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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466325 (CHEMBL4279430) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(CCN2CCCC2)cc1)N1CCN(CC1)C(=O)C=C Show InChI InChI=1S/C25H32N6O2/c1-2-23(32)31-17-15-30(16-18-31)22-10-9-21(24(26)33)25(28-22)27-20-7-5-19(6-8-20)11-14-29-12-3-4-13-29/h2,5-10H,1,3-4,11-18H2,(H2,26,33)(H,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	4.30	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 BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					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 goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466323 (CHEMBL4279353) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(CCN2CCCC2)cc1)N1C[C@@H](NC(=O)C=C)C2(CC2)C1 |r| Show InChI InChI=1S/C27H34N6O2/c1-2-24(34)30-22-17-33(18-27(22)12-13-27)23-10-9-21(25(28)35)26(31-23)29-20-7-5-19(6-8-20)11-16-32-14-3-4-15-32/h2,5-10,22H,1,3-4,11-18H2,(H2,28,35)(H,29,31)(H,30,34)/t22-/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	4.90	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 BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					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	6.10	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 BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466331 (CHEMBL4277875) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(CCN2CCCC2)cc1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C25H32N6O2/c1-2-23(32)27-20-12-16-31(17-20)22-10-9-21(24(26)33)25(29-22)28-19-7-5-18(6-8-19)11-15-30-13-3-4-14-30/h2,5-10,20H,1,3-4,11-17H2,(H2,26,33)(H,27,32)(H,28,29)/t20-/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	7	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 goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466315 (CHEMBL4291033) Show SMILES NC(=O)c1cnc(nc1Nc1ccc(F)cc1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C18H19FN6O2/c1-2-15(26)22-13-7-8-25(10-13)18-21-9-14(16(20)27)17(24-18)23-12-5-3-11(19)4-6-12/h2-6,9,13H,1,7-8,10H2,(H2,20,27)(H,22,26)(H,21,23,24)/t13-/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	8	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466319 (CHEMBL4280401) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(Oc2ccccc2)cc1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C25H25N5O3/c1-2-23(31)27-18-14-15-30(16-18)22-13-12-21(24(26)32)25(29-22)28-17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-13,18H,1,14-16H2,(H2,26,32)(H,27,31)(H,28,29)/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	11	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466321 (CHEMBL4285813) Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(Nc2nc(N3CC[C@@H](C3)NC(=O)C=C)c(F)cc2C(N)=O)cc1 |r| Show InChI InChI=1S/C25H31FN6O3/c1-4-22(33)28-18-9-10-31(14-18)25-21(26)11-20(23(27)34)24(30-25)29-17-5-7-19(8-6-17)32-12-15(2)35-16(3)13-32/h4-8,11,15-16,18H,1,9-10,12-14H2,2-3H3,(H2,27,34)(H,28,33)(H,29,30)/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	14	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 goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					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	14	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 whole blood				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466330 (CHEMBL4293010) 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-/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	16	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466324 (CHEMBL4286664) Show SMILES NC(=O)c1ccc(nc1Nc1ccc(cc1)C(=O)N1CCOCC1)N1CCC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C25H30N6O4/c1-2-22(32)27-19-4-3-11-31(16-19)21-10-9-20(23(26)33)24(29-21)28-18-7-5-17(6-8-18)25(34)30-12-14-35-15-13-30/h2,5-10,19H,1,3-4,11-16H2,(H2,26,33)(H,27,32)(H,28,29)/t19-/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	16	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466322 (CHEMBL4292583) Show SMILES CN([C@H]1CCN(C1)c1ccc(C(N)=O)c(Nc2ccc(CCN3CCCC3)cc2)n1)C(=O)C=C |r| Show InChI InChI=1S/C26H34N6O2/c1-3-24(33)30(2)21-13-17-32(18-21)23-11-10-22(25(27)34)26(29-23)28-20-8-6-19(7-9-20)12-16-31-14-4-5-15-31/h3,6-11,21H,1,4-5,12-18H2,2H3,(H2,27,34)(H,28,29)/t21-/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	41	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 goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466320 (CHEMBL4277754) Show SMILES CC1CN(CC(C)O1)C(=O)c1ccc(Nc2nc(ncc2C(N)=O)N2CC[C@@H](C2)NC(=O)C=C)cc1 |r| Show InChI InChI=1S/C25H31N7O4/c1-4-21(33)28-19-9-10-31(14-19)25-27-11-20(22(26)34)23(30-25)29-18-7-5-17(6-8-18)24(35)32-12-15(2)36-16(3)13-32/h4-8,11,15-16,19H,1,9-10,12-14H2,2-3H3,(H2,26,34)(H,28,33)(H,27,29,30)/t15?,16?,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	44	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 goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated f...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					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	52	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 whole blood				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466318 (CHEMBL4287216) Show SMILES NC(=O)c1cnc(nc1N)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C12H16N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h2,5,7H,1,3-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/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	180	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466326 (CHEMBL4282745) Show SMILES NC(=O)c1cnc(nc1N)N1CC[C@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C12H16N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h2,5,7H,1,3-4,6H2,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/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	500	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466327 (CHEMBL4289625) Show SMILES N[C@H]1CCN(C1)c1ccc(C(N)=O)c(Nc2ccc(cc2)C(=O)N2CCOCC2)n1 |r| Show InChI InChI=1S/C21H26N6O3/c22-15-7-8-27(13-15)18-6-5-17(19(23)28)20(25-18)24-16-3-1-14(2-4-16)21(29)26-9-11-30-12-10-26/h1-6,15H,7-13,22H2,(H2,23,28)(H,24,25)/t15-/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	1.60E+3	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466329 (CHEMBL4290625) Show SMILES NC(=O)c1ccc(nc1NC1CCCCC1)N1CC[C@@H](C1)NC(=O)C=C |r| Show InChI InChI=1S/C19H27N5O2/c1-2-17(25)21-14-10-11-24(12-14)16-9-8-15(18(20)26)19(23-16)22-13-6-4-3-5-7-13/h2,8-9,13-14H,1,3-7,10-12H2,(H2,20,26)(H,21,25)(H,22,23)/t14-/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	>6.00E+3	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50466317 (CHEMBL4279288) Show SMILES NC(=O)c1ccc(NC2CCCCC2)nc1 Show InChI InChI=1S/C12H17N3O/c13-12(16)9-6-7-11(14-8-9)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,13,16)(H,14,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	>6.00E+3	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 recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-E...				Bioorg Med Chem Lett 28: 3419-3424 (2018) Article DOI: 10.1016/j.bmcl.2018.09.033 BindingDB Entry DOI: 10.7270/Q218395S
					More data for this Ligand-Target Pair				3D Structure (crystal)