Compile Data Set for Download or QSAR

Found 880 hits with Last Name = 'owens' and Initial = 't'   

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
Prothrombin (Homo sapiens (Human))	BDBM50054502 (CHEMBL140494 | N-((S)-3-Carbamimidoyl-2-hydroxy-cy...) Show SMILES NC(=N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O Show InChI InChI=1S/C21H31N5O5S/c22-20(23)15-8-4-9-16(19(15)28)24-18(27)12-26-11-5-10-17(21(26)29)25-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-17,19,25,28H,4-5,8-13H2,(H3,22,23)(H,24,27)/t15?,16-,17-,19?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.01	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Corvas International, Inc. Curated by ChEMBL					Assay Description compound was tested in vitro for inhibition of serine protease thrombin(FIIa).				J Med Chem 39: 4531-6 (1996) Article DOI: 10.1021/jm960572n BindingDB Entry DOI: 10.7270/Q28051QT
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 2 (Homo sapiens (Human))	BDBM286984 (8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...) Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)| Show InChI InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Principia Biopharma, Inc. Curated by ChEMBL					Assay Description Irreversible inhibition of human FGFR2 preincubated with enzyme followed by peptide substrate addition by caliper capillary electrophoresis method				J Med Chem 60: 6516-6527 (2017) Article DOI: 10.1021/acs.jmedchem.7b00360 BindingDB Entry DOI: 10.7270/Q2C53P3H
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 1 (Homo sapiens (Human))	BDBM286984 (8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...) Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)| Show InChI InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Principia Biopharma, Inc. Curated by ChEMBL					Assay Description Irreversible inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated with enzyme followed by peptide substrate addition by ca...				J Med Chem 60: 6516-6527 (2017) Article DOI: 10.1021/acs.jmedchem.7b00360 BindingDB Entry DOI: 10.7270/Q2C53P3H
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM286984 (8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...) Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)| Show InChI InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Principia Biopharma, Inc. Curated by ChEMBL					Assay Description Irreversible inhibition of human FGFR3 preincubated with enzyme followed by peptide substrate addition by caliper capillary electrophoresis method				J Med Chem 60: 6516-6527 (2017) Article DOI: 10.1021/acs.jmedchem.7b00360 BindingDB Entry DOI: 10.7270/Q2C53P3H
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 4 (Homo sapiens (Human))	BDBM286984 (8-(3-(4-acryloylpiperazin-1-yl)propyl)-6-(2,6-dich...) Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(CC3)C(=O)C=C)c2n1 |(-6.67,-.77,;-6.67,.77,;-5.33,1.54,;-5.33,3.08,;-4,3.85,;-2.67,3.08,;-1.33,3.85,;,3.08,;1.33,3.85,;1.33,5.39,;,6.16,;2.67,6.16,;2.67,7.7,;1.33,8.47,;4,5.39,;4,3.85,;5.33,3.08,;6.67,3.85,;2.67,3.08,;2.67,1.54,;,1.54,;1.33,.77,;-1.33,.77,;-1.33,-.77,;,-1.54,;,-3.08,;1.33,-3.85,;1.33,-5.39,;2.67,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;5.33,-6.16,;6.67,-5.39,;5.33,-7.7,;6.67,-8.47,;-2.67,1.54,;-4,.77,)| Show InChI InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Principia Biopharma, Inc. Curated by ChEMBL					Assay Description Irreversible inhibition of human FGFR4 preincubated with enzyme followed by peptide substrate addition by caliper capillary electrophoresis method				J Med Chem 60: 6516-6527 (2017) Article DOI: 10.1021/acs.jmedchem.7b00360 BindingDB Entry DOI: 10.7270/Q2C53P3H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50589205 (CHEMBL5174021) Show SMILES CC(C)(N)\C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12 |r| Show InChI	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	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01170 BindingDB Entry DOI: 10.7270/Q2W099WG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM384541 (N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES C[C@@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C27H30N6O4S/c1-3-25(35)32-10-4-5-19(32)14-33-21-7-6-18(12-29-17(2)15-34)11-20(21)30-27(33)31-26(36)24-9-8-23(38-24)22-13-28-16-37-22/h3,6-9,11,13,16-17,19,29,34H,1,4-5,10,12,14-15H2,2H3,(H,30,31,36)/t17-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM384539 (N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES CC(C)(C)[C@@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C30H36N6O4S/c1-5-27(38)35-12-6-7-20(35)16-36-22-9-8-19(14-32-26(17-37)30(2,3)4)13-21(22)33-29(36)34-28(39)25-11-10-24(41-25)23-15-31-18-40-23/h5,8-11,13,15,18,20,26,32,37H,1,6-7,12,14,16-17H2,2-4H3,(H,33,34,39)/t20-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM384538 ((R)-N-(1-((1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES C=CC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CNCC3CC3)ccc12 |r| Show InChI InChI=1S/C28H30N6O3S/c1-2-26(35)33-11-3-4-20(33)16-34-22-8-7-19(14-29-13-18-5-6-18)12-21(22)31-28(34)32-27(36)25-10-9-24(38-25)23-15-30-17-37-23/h2,7-10,12,15,17-18,20,29H,1,3-6,11,13-14,16H2,(H,31,32,36)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM384543 ((R)-N-(1-((1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES CC(C)(O)CNCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C28H32N6O4S/c1-4-25(35)33-11-5-6-19(33)15-34-21-8-7-18(13-29-16-28(2,3)37)12-20(21)31-27(34)32-26(36)24-10-9-23(39-24)22-14-30-17-38-22/h4,7-10,12,14,17,19,29,37H,1,5-6,11,13,15-16H2,2-3H3,(H,31,32,36)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122417 (US8729078, I-27) Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cc4)S(C)(=O)=O)n3)c2=O)c1 Show InChI InChI=1S/C30H29FN6O5S/c1-30(2,3)18-12-17-14-33-37(29(40)26(17)23(31)13-18)25-7-5-6-24(22(25)16-38)36-15-21(27(32)39)28(35-36)34-19-8-10-20(11-9-19)43(4,41)42/h5-15,38H,16H2,1-4H3,(H2,32,39)(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM384542 (N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES C[C@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C27H30N6O4S/c1-3-25(35)32-10-4-5-19(32)14-33-21-7-6-18(12-29-17(2)15-34)11-20(21)30-27(33)31-26(36)24-9-8-23(38-24)22-13-28-16-37-22/h3,6-9,11,13,16-17,19,29,34H,1,4-5,10,12,14-15H2,2H3,(H,30,31,36)/t17-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122415 (US8729078, I-25) Show SMILES CN1CCn2nc(Nc3nn(cc3C(N)=O)-c3cccc(c3CO)-n3ncc4cc(cc(F)c4c3=O)C(C)(C)C)cc2C1 Show InChI InChI=1S/C30H32FN9O3/c1-30(2,3)18-10-17-13-33-40(29(43)26(17)22(31)11-18)24-7-5-6-23(21(24)16-41)39-15-20(27(32)42)28(36-39)34-25-12-19-14-37(4)8-9-38(19)35-25/h5-7,10-13,15,41H,8-9,14,16H2,1-4H3,(H2,32,42)(H,34,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM384540 (N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES CC(C)(C)[C@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C30H36N6O4S/c1-5-27(38)35-12-6-7-20(35)16-36-22-9-8-19(14-32-26(17-37)30(2,3)4)13-21(22)33-29(36)34-28(39)25-11-10-24(41-25)23-15-31-18-40-23/h5,8-11,13,15,18,20,26,32,37H,1,6-7,12,14,16-17H2,2-4H3,(H,33,34,39)/t20-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122442 (US8729078, I-53) Show SMILES CC(=O)c1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)cc1 Show InChI InChI=1S/C31H30N6O4/c1-18(39)19-8-11-22(12-9-19)34-29-24(28(32)40)16-36(35-29)26-6-5-7-27(25(26)17-38)37-30(41)23-13-10-21(31(2,3)4)14-20(23)15-33-37/h5-16,38H,17H2,1-4H3,(H2,32,40)(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.120	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122428 (US8729078, I-38) Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)S(C)(=O)=O)n3)c2=O)c1 Show InChI InChI=1S/C29H28FN7O5S/c1-29(2,3)17-10-16-12-33-37(28(40)25(16)21(30)11-17)23-7-5-6-22(20(23)15-38)36-14-19(26(31)39)27(35-36)34-24-9-8-18(13-32-24)43(4,41)42/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.170	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122429 (US8729078, I-39) Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(cn4)C#N)n3)c2=O)c1 Show InChI InChI=1S/C29H25FN8O3/c1-29(2,3)18-9-17-13-34-38(28(41)25(17)21(30)10-18)23-6-4-5-22(20(23)15-39)37-14-19(26(32)40)27(36-37)35-24-8-7-16(11-31)12-33-24/h4-10,12-14,39H,15H2,1-3H3,(H2,32,40)(H,33,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122414 (US8729078, I-24) Show SMILES CC(C)(CN1CCC1)Oc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1 Show InChI InChI=1S/C35H39FN8O4/c1-34(2,3)22-14-21-16-39-44(33(47)30(21)26(36)15-22)28-9-6-8-27(25(28)19-45)43-18-24(31(37)46)32(41-43)40-29-11-10-23(17-38-29)48-35(4,5)20-42-12-7-13-42/h6,8-11,14-18,45H,7,12-13,19-20H2,1-5H3,(H2,37,46)(H,38,40,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM521835 (US11155544, Compound 67) Show SMILES CN1CCN(C[C@@H]1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12)C(=O)C(=CC1(C)CCOCC1)C#N |w:33.38| Show InChI	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	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...				Citation and Details BindingDB Entry DOI: 10.7270/Q27P92J3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase TXK (Homo sapiens (Human))	BDBM384539 (N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES CC(C)(C)[C@@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C30H36N6O4S/c1-5-27(38)35-12-6-7-20(35)16-36-22-9-8-19(14-32-26(17-37)30(2,3)4)13-21(22)33-29(36)34-28(39)25-11-10-24(41-25)23-15-31-18-40-23/h5,8-11,13,15,18,20,26,32,37H,1,6-7,12,14,16-17H2,2-4H3,(H,33,34,39)/t20-,26-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122418 (US8729078, I-28) Show SMILES Cn1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)n1 Show InChI InChI=1S/C27H27FN8O3/c1-27(2,3)16-10-15-12-30-36(26(39)23(15)19(28)11-16)21-7-5-6-20(18(21)14-37)35-13-17(24(29)38)25(33-35)31-22-8-9-34(4)32-22/h5-13,37H,14H2,1-4H3,(H2,29,38)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.220	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122423 (US8729078, I-33) Show SMILES Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1 Show InChI InChI=1S/C29H28FN7O3/c1-16-8-9-24(32-12-16)34-27-19(26(31)39)14-36(35-27)22-6-5-7-23(20(22)15-38)37-28(40)25-17(13-33-37)10-18(11-21(25)30)29(2,3)4/h5-14,38H,15H2,1-4H3,(H2,31,39)(H,32,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.240	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122420 (US8729078, I-30) Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(F)cn4)n3)c2=O)c1 Show InChI InChI=1S/C28H25F2N7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.240	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122413 (US8729078, I-23) Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccc(Cl)cn4)n3)c2=O)c1 Show InChI InChI=1S/C28H25ClFN7O3/c1-28(2,3)16-9-15-11-33-37(27(40)24(15)20(30)10-16)22-6-4-5-21(19(22)14-38)36-13-18(25(31)39)26(35-36)34-23-8-7-17(29)12-32-23/h4-13,38H,14H2,1-3H3,(H2,31,39)(H,32,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.290	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122421 (US8729078, I-31) Show SMILES Cc1cc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nn1C Show InChI InChI=1S/C28H29FN8O3/c1-15-9-23(33-35(15)5)32-26-18(25(30)39)13-36(34-26)21-7-6-8-22(19(21)14-38)37-27(40)24-16(12-31-37)10-17(11-20(24)29)28(2,3)4/h6-13,38H,14H2,1-5H3,(H2,30,39)(H,32,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.290	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM143179 (US8940744, 4 | US9266895, 4) Show SMILES CN1CCN(CC1)C(C)(C)C=C([N+]#[C-])C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12 |r,w:10.10| Show InChI InChI=1S/C34H38FN9O2/c1-34(2,43-17-15-41(4)16-18-43)20-28(37-3)33(45)42-14-8-9-23(21-42)44-32-29(31(36)38-22-39-32)30(40-44)26-13-12-25(19-27(26)35)46-24-10-6-5-7-11-24/h5-7,10-13,19-20,22-23H,8-9,14-18,21H2,1-2,4H3,(H2,36,38,39)/t23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	25
Principia Biopharma Inc. US Patent					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...				US Patent US8940744 (2015) BindingDB Entry DOI: 10.7270/Q2348J3X
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50388189 (CHEMBL2057918) Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(c2CO)-n2ccc3cc(cc(F)c3c2=O)C2CC2)nc1 Show InChI InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Competitive inhibition of BTK by TR-FRET based competitive assay				J Med Chem 55: 4539-50 (2012) Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM143179 (US8940744, 4 | US9266895, 4) Show SMILES CN1CCN(CC1)C(C)(C)C=C([N+]#[C-])C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12 |r,w:10.10| Show InChI InChI=1S/C34H38FN9O2/c1-34(2,43-17-15-41(4)16-18-43)20-28(37-3)33(45)42-14-8-9-23(21-42)44-32-29(31(36)38-22-39-32)30(40-44)26-13-12-25(19-27(26)35)46-24-10-6-5-7-11-24/h5-7,10-13,19-20,22-23H,8-9,14-18,21H2,1-2,4H3,(H2,36,38,39)/t23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	25
Principia Biopharma Inc. US Patent					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...				US Patent US9266895 (2016) BindingDB Entry DOI: 10.7270/Q2WD3ZDX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM521834 (US11155544, Compound 66) Show SMILES CN1CCN(C[C@@H]1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12)C(=O)C(=CC(C)(C)C)C#N |w:33.38| Show InChI	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	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...				Citation and Details BindingDB Entry DOI: 10.7270/Q27P92J3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM397994 (2-[[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1...) Show SMILES CN1CCN(CC1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12 |r,w:10.10| Show InChI InChI=1S/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/t24-/m1/s1	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	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Genentech					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...				J Med Chem 52: 3300-7 (2009) BindingDB Entry DOI: 10.7270/Q2057J86
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM384544 (N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES C[C@H](NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1)C(C)(C)C |r,w:18.19| Show InChI InChI=1S/C35H43N7O3S/c1-22(35(5,6)7)38-18-23-10-11-27-26(15-23)39-33(40-31(43)30-13-12-29(46-30)28-19-37-21-45-28)42(27)20-25-9-8-14-41(25)32(44)24(17-36)16-34(2,3)4/h10-13,15-16,19,21-22,25,38H,8-9,14,18,20H2,1-7H3,(H,39,40,43)/t22-,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase TXK (Homo sapiens (Human))	BDBM384543 ((R)-N-(1-((1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES CC(C)(O)CNCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C28H32N6O4S/c1-4-25(35)33-11-5-6-19(33)15-34-21-8-7-18(13-29-16-28(2,3)37)12-20(21)31-27(34)32-26(36)24-10-9-23(39-24)22-14-30-17-38-22/h4,7-10,12,14,17,19,29,37H,1,5-6,11,13,15-16H2,2-3H3,(H,31,32,36)/t19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase TXK (Homo sapiens (Human))	BDBM384542 (N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES C[C@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C27H30N6O4S/c1-3-25(35)32-10-4-5-19(32)14-33-21-7-6-18(12-29-17(2)15-34)11-20(21)30-27(33)31-26(36)24-9-8-23(38-24)22-13-28-16-37-22/h3,6-9,11,13,16-17,19,29,34H,1,4-5,10,12,14-15H2,2H3,(H,30,31,36)/t17-,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase TXK (Homo sapiens (Human))	BDBM384541 (N-(1-(((R)-1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES C[C@@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r| Show InChI InChI=1S/C27H30N6O4S/c1-3-25(35)32-10-4-5-19(32)14-33-21-7-6-18(12-29-17(2)15-34)11-20(21)30-27(33)31-26(36)24-9-8-23(38-24)22-13-28-16-37-22/h3,6-9,11,13,16-17,19,29,34H,1,4-5,10,12,14-15H2,2H3,(H,30,31,36)/t17-,19+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase TXK (Homo sapiens (Human))	BDBM384538 ((R)-N-(1-((1-acryloylpyrrolidin-2-yl)methyl)-5-(((...) Show SMILES C=CC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CNCC3CC3)ccc12 |r| Show InChI InChI=1S/C28H30N6O3S/c1-2-26(35)33-11-3-4-20(33)16-34-22-8-7-19(14-29-13-18-5-6-18)12-21(22)31-28(34)32-27(36)25-10-9-24(38-25)23-15-30-17-37-23/h2,7-10,12,15,17-18,20,29H,1,3-6,11,13-14,16H2,(H,31,32,36)/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Firenze					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				Bioorg Med Chem Lett 18: 2567-73 (2008) BindingDB Entry DOI: 10.7270/Q21Z46RF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM521782 (US11155544, Compound 8) Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCN(CC1)C1(C)COC1 |w:3.2| Show InChI	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	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of BTK kinase activity of a compound of the pre...				Citation and Details BindingDB Entry DOI: 10.7270/Q27P92J3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM504409 (2-[[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1...) Show SMILES CN1CCN(CC1)C(C)(C)C=C(C#N)C(=O)N1CCC[C@H](C1)N1C=[N](c2c1ncnc2N)c1ccc(Oc2ccccc2)cc1F |r,w:10.10,c:25| Show InChI	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	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...				Citation and Details BindingDB Entry DOI: 10.7270/Q2KD2212
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50589186 (CHEMBL5189379) Show SMILES CN1CCN(CC1)C(C)(C)\C=C(/C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12 |r| Show InChI	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
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01170 BindingDB Entry DOI: 10.7270/Q2W099WG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122416 (US8729078, I-26) Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4ccccn4)n3)c2=O)c1 Show InChI InChI=1S/C28H26FN7O3/c1-28(2,3)17-11-16-13-32-36(27(39)24(16)20(29)12-17)22-8-6-7-21(19(22)15-37)35-14-18(25(30)38)26(34-35)33-23-9-4-5-10-31-23/h4-14,37H,15H2,1-3H3,(H2,30,38)(H,31,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.360	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122444 (US8729078, I-55) Show SMILES CN(C)Cc1ccc(Nc2nn(cc2C(N)=O)-c2cccc(c2CO)-n2ncc3cc(ccc3c2=O)C(C)(C)C)nc1 Show InChI InChI=1S/C31H34N8O3/c1-31(2,3)21-10-11-22-20(13-21)15-34-39(30(22)42)26-8-6-7-25(24(26)18-40)38-17-23(28(32)41)29(36-38)35-27-12-9-19(14-33-27)16-37(4)5/h6-15,17,40H,16,18H2,1-5H3,(H2,32,41)(H,33,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.390	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 1 (Homo sapiens (Human))	BDBM287008 (8-(2-((1-acryloylazetidin-3-yl)oxy)ethyl)-6-(2,6-d...) Show SMILES CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCOC3CN(C3)C(=O)C=C)c2n1 |(-6.94,-1.38,;-6.94,.16,;-5.61,.93,;-5.61,2.47,;-4.28,3.24,;-2.94,2.47,;-1.61,3.24,;-.28,2.47,;1.06,3.24,;1.06,4.78,;-.28,5.55,;2.39,5.55,;2.39,7.09,;1.06,7.86,;3.72,4.78,;3.72,3.24,;5.06,2.47,;6.39,3.24,;2.39,2.47,;2.39,.93,;-.28,.93,;1.06,.16,;-1.61,.16,;-1.61,-1.38,;-.28,-2.15,;-.28,-3.69,;1.06,-4.46,;1.46,-5.95,;2.94,-5.55,;2.55,-4.06,;4.28,-6.32,;4.28,-7.86,;5.61,-5.55,;6.94,-6.32,;-2.94,.93,;-4.28,.16,)| Show InChI InChI=1S/C24H25Cl2N5O5/c1-5-18(32)30-11-14(12-30)36-7-6-31-22-13(10-28-24(27-2)29-22)8-15(23(31)33)19-20(25)16(34-3)9-17(35-4)21(19)26/h5,8-10,14H,1,6-7,11-12H2,2-4H3,(H,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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Principia Biopharma, Inc. Curated by ChEMBL					Assay Description In vitro antagonist activity against rat prostatic androgen receptor (AR)				J Med Chem 60: 6516-6527 (2017) Article DOI: 10.1021/acs.jmedchem.7b00360 BindingDB Entry DOI: 10.7270/Q2C53P3H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM397998 (2-((R)-3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-...) Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCNCC1 |r,w:3.2| Show InChI InChI=1S/C33H36FN9O2/c1-33(2,42-15-12-37-13-16-42)18-22(19-35)32(44)41-14-6-7-23(20-41)43-31-28(30(36)38-21-39-31)29(40-43)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23,37H,6-7,12-16,20H2,1-2H3,(H2,36,38,39)/t23-/m1/s1	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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...				Citation and Details BindingDB Entry DOI: 10.7270/Q2KD2212
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM397998 (2-((R)-3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-...) Show SMILES CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCNCC1 |r,w:3.2| Show InChI InChI=1S/C33H36FN9O2/c1-33(2,42-15-12-37-13-16-42)18-22(19-35)32(44)41-14-6-7-23(20-41)43-31-28(30(36)38-21-39-31)29(40-43)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23,37H,6-7,12-16,20H2,1-2H3,(H2,36,38,39)/t23-/m1/s1	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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Genentech					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...				J Med Chem 52: 3300-7 (2009) BindingDB Entry DOI: 10.7270/Q2057J86
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50589207 (CHEMBL5169419) Show SMILES CC(C)(\C=C(/C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCNCC1 |r| Show InChI	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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01170 BindingDB Entry DOI: 10.7270/Q2W099WG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM143181 (US8940744, 6 | US9266895, 6) Show SMILES CC(C)(C=C([N+]#[C-])C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCNCC1 |r,w:3.2| Show InChI InChI=1S/C33H36FN9O2/c1-33(2,42-16-13-37-14-17-42)19-27(36-3)32(44)41-15-7-8-22(20-41)43-31-28(30(35)38-21-39-31)29(40-43)25-12-11-24(18-26(25)34)45-23-9-5-4-6-10-23/h4-6,9-12,18-19,21-22,37H,7-8,13-17,20H2,1-2H3,(H2,35,38,39)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	25
Principia Biopharma Inc. US Patent					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...				US Patent US8940744 (2015) BindingDB Entry DOI: 10.7270/Q2348J3X
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM143181 (US8940744, 6 | US9266895, 6) Show SMILES CC(C)(C=C([N+]#[C-])C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCNCC1 |r,w:3.2| Show InChI InChI=1S/C33H36FN9O2/c1-33(2,42-16-13-37-14-17-42)19-27(36-3)32(44)41-15-7-8-22(20-41)43-31-28(30(35)38-21-39-31)29(40-43)25-12-11-24(18-26(25)34)45-23-9-5-4-6-10-23/h4-6,9-12,18-19,21-22,37H,7-8,13-17,20H2,1-2H3,(H2,35,38,39)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	25
Principia Biopharma Inc. US Patent					Assay Description A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of Btk kinase activity of a compound of the pre...				US Patent US9266895 (2016) BindingDB Entry DOI: 10.7270/Q2WD3ZDX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM122419 (US8729078, I-29) Show SMILES CC(C)(C)c1cc(F)c2c(cnn(-c3cccc(c3CO)-n3cc(C(N)=O)c(Nc4cnccn4)n3)c2=O)c1 Show InChI InChI=1S/C27H25FN8O3/c1-27(2,3)16-9-15-11-32-36(26(39)23(15)19(28)10-16)21-6-4-5-20(18(21)14-37)35-13-17(24(29)38)25(34-35)33-22-12-30-7-8-31-22/h4-13,37H,14H2,1-3H3,(H2,29,38)(H,31,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here a...				US Patent US8729078 (2014) BindingDB Entry DOI: 10.7270/Q2W66JGX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Blk (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of BLK				J Med Chem 55: 4539-50 (2012) Article DOI: 10.1021/jm300035p BindingDB Entry DOI: 10.7270/Q27H1KMF
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Tec (Homo sapiens (Human))	BDBM50589186 (CHEMBL5189379) Show SMILES CN1CCN(CC1)C(C)(C)\C=C(/C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01170 BindingDB Entry DOI: 10.7270/Q2W099WG
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Blk (Homo sapiens (Human))	BDBM50589186 (CHEMBL5189379) Show SMILES CN1CCN(CC1)C(C)(C)\C=C(/C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt 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
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01170 BindingDB Entry DOI: 10.7270/Q2W099WG
					More data for this Ligand-Target Pair

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