Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 1510   

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))	BDBM327854 (2-[8-fluoro-2-[2- (hydroxymethyl)-3-[5- [[5-(1-hyd...) Show SMILES Cn1nc(cc(Nc2ccc(OC(C)(C)CO)cn2)c1=O)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C(C)(C)C#N Show InChI InChI=1S/C34H33FN6O5/c1-33(2,18-36)21-13-20-11-12-41(32(45)30(20)25(35)14-21)28-8-6-7-23(24(28)17-42)26-15-27(31(44)40(5)39-26)38-29-10-9-22(16-37-29)46-34(3,4)19-43/h6-16,42-43H,17,19H2,1-5H3,(H,37,38)	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	1.12	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9663494 (2017) BindingDB Entry DOI: 10.7270/Q2B27XC5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM327860 (8-tert-butyl-4-[2- (hydroxymethyl)-3-[1- methyl-5-...) Show SMILES Cn1nc(cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O)-c1cccc(N2CCOc3cc(ccc3C2=O)C(C)(C)C)c1CO Show InChI InChI=1S/C35H38N6O6/c1-35(2,3)23-9-10-25-30(18-23)47-17-14-41(33(25)44)29-7-5-6-24(26(29)21-42)27-19-28(34(45)39(4)38-27)37-31-11-8-22(20-36-31)32(43)40-12-15-46-16-13-40/h5-11,18-20,42H,12-17,21H2,1-4H3,(H,36,37)	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	1.77	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9663494 (2017) BindingDB Entry DOI: 10.7270/Q2B27XC5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM327861 (8-tert-butyl-4-[2- (hydroxymethyl)-3-[1- methyl-5-...) Show SMILES Cn1nc(cc(Nc2ccc(cn2)S(C)(=O)=O)c1=O)-c1cccc(N2CCOc3cc(ccc3C2=O)C(C)(C)C)c1CO Show InChI InChI=1S/C31H33N5O6S/c1-31(2,3)19-9-11-22-27(15-19)42-14-13-36(29(22)38)26-8-6-7-21(23(26)18-37)24-16-25(30(39)35(4)34-24)33-28-12-10-20(17-32-28)43(5,40)41/h6-12,15-17,37H,13-14,18H2,1-5H3,(H,32,33)	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	4.24	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9663494 (2017) BindingDB Entry DOI: 10.7270/Q2B27XC5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM327859 (6-tert-butyl-8-fluoro- 2-[2-methyl-3-[1- methyl-5-...) Show SMILES Cc1c(cccc1-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C)-c1cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c(=O)n(C)n1 Show InChI InChI=1S/C34H34FN7O4/c1-20-24(7-6-8-28(20)42-33(45)30-22(19-37-42)15-23(16-25(30)35)34(2,3)4)26-17-27(32(44)40(5)39-26)38-29-10-9-21(18-36-29)31(43)41-11-13-46-14-12-41/h6-10,15-19H,11-14H2,1-5H3,(H,36,38)	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	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9663494 (2017) BindingDB Entry DOI: 10.7270/Q2B27XC5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM327853 (2-[2-[2- (hydroxymethyl)-3-[1- methyl-5-[[5- (morp...) Show SMILES Cn1nc(cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O)-c1cccc(N2CCc3cc(ccc3C2=O)C(C)(C)C#N)c1CO Show InChI InChI=1S/C35H35N7O5/c1-35(2,21-36)24-8-9-25-22(17-24)11-12-42(33(25)45)30-6-4-5-26(27(30)20-43)28-18-29(34(46)40(3)39-28)38-31-10-7-23(19-37-31)32(44)41-13-15-47-16-14-41/h4-10,17-19,43H,11-16,20H2,1-3H3,(H,37,38)	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	11.2	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9663494 (2017) BindingDB Entry DOI: 10.7270/Q2B27XC5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM327857 (6-tert-butyl-2-[2- (hydroxymethyl)-3-[1- methyl-5-...) Show SMILES Cn1cc(cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O)-c1cccc(N2CCc3cc(ncc3C2=O)C(C)(C)C)c1CO Show InChI InChI=1S/C35H38N6O5/c1-35(2,3)30-17-22-10-11-41(33(44)26(22)19-36-30)29-7-5-6-25(27(29)21-42)24-16-28(34(45)39(4)20-24)38-31-9-8-23(18-37-31)32(43)40-12-14-46-15-13-40/h5-9,16-20,42H,10-15,21H2,1-4H3,(H,37,38)	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	13.7	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9663494 (2017) BindingDB Entry DOI: 10.7270/Q2B27XC5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM327858 (6-tert-butyl-2-[2- (hydroxymethyl)-3-[1- methyl-5-...) Show SMILES Cn1nc(cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O)-c1cccc(N2CCc3cc(ncc3C2=O)C(C)(C)C)c1CO Show InChI InChI=1S/C34H37N7O5/c1-34(2,3)29-16-21-10-11-41(32(44)24(21)19-35-29)28-7-5-6-23(25(28)20-42)26-17-27(33(45)39(4)38-26)37-30-9-8-22(18-36-30)31(43)40-12-14-46-15-13-40/h5-9,16-19,42H,10-15,20H2,1-4H3,(H,36,37)	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	14.6	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9663494 (2017) BindingDB Entry DOI: 10.7270/Q2B27XC5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM327856 (5-chloro-N-[2- (hydroxymethyl)-3-[1- methyl-5-[[5-...) Show SMILES Cn1cc(cc(Nc2ccc(cn2)C(=O)N2CCOCC2)c1=O)-c1cccc(NC(=O)N2Cc3ccc(Cl)cc3C2)c1CO Show InChI InChI=1S/C32H31ClN6O5/c1-37-16-23(14-28(31(37)42)35-29-8-6-20(15-34-29)30(41)38-9-11-44-12-10-38)25-3-2-4-27(26(25)19-40)36-32(43)39-17-21-5-7-24(33)13-22(21)18-39/h2-8,13-16,40H,9-12,17-19H2,1H3,(H,34,35)(H,36,43)	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	31.9	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9663494 (2017) BindingDB Entry DOI: 10.7270/Q2B27XC5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM327855 (4-[2- (hydroxymethyl)-3-[1- methyl-5-[(5- methylsu...) Show SMILES Cn1nc(cc(Nc2ccc(cn2)S(C)(=O)=O)c1=O)-c1cccc(N2CCOc3cc(ccc3C2=O)C(C)(C)CO)c1CO Show InChI InChI=1S/C31H33N5O7S/c1-31(2,18-38)19-8-10-22-27(14-19)43-13-12-36(29(22)39)26-7-5-6-21(23(26)17-37)24-15-25(30(40)35(3)34-24)33-28-11-9-20(16-32-28)44(4,41)42/h5-11,14-16,37-38H,12-13,17-18H2,1-4H3,(H,32,33)	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	52.6	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src...				US Patent US9663494 (2017) BindingDB Entry DOI: 10.7270/Q2B27XC5
					More data for this Ligand-Target Pair