Compile Data Set for Download or QSAR

Found 28 hits Enz. Inhib. hit(s) with all data for entry = 2898   

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 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 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 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 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 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 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))	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 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))	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	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))	BDBM384534 (N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CN[C@@H](CO)C(C)(C)C)ccc12 |r,w:4.3| Show InChI InChI=1S/C35H43N7O4S/c1-34(2,3)15-23(16-36)32(45)41-13-7-8-24(41)19-42-26-10-9-22(17-38-30(20-43)35(4,5)6)14-25(26)39-33(42)40-31(44)29-12-11-28(47-29)27-18-37-21-46-27/h9-12,14-15,18,21,24,30,38,43H,7-8,13,17,19-20H2,1-6H3,(H,39,40,44)/t24-,30+/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	0.600	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))	BDBM384535 (N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,w:20.21| Show InChI InChI=1S/C32H37N7O4S/c1-20(18-40)35-15-21-7-8-25-24(12-21)36-31(37-29(41)28-10-9-27(44-28)26-16-34-19-43-26)39(25)17-23-6-5-11-38(23)30(42)22(14-33)13-32(2,3)4/h7-10,12-13,16,19-20,23,35,40H,5-6,11,15,17-18H2,1-4H3,(H,36,37,41)/t20?,23-/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	0.800	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))	BDBM384533 (N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CN[C@H](CO)C(C)(C)C)ccc12 |r,w:4.3| Show InChI InChI=1S/C35H43N7O4S/c1-34(2,3)15-23(16-36)32(45)41-13-7-8-24(41)19-42-26-10-9-22(17-38-30(20-43)35(4,5)6)14-25(26)39-33(42)40-31(44)29-12-11-28(47-29)27-18-37-21-46-27/h9-12,14-15,18,21,24,30,38,43H,7-8,13,17,19-20H2,1-6H3,(H,39,40,44)/t24-,30-/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	0.800	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))	BDBM384537 (N-1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrr...) Show SMILES COCC(C)NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,w:21.22| Show InChI InChI=1S/C33H39N7O4S/c1-21(19-43-5)36-16-22-8-9-26-25(13-22)37-32(38-30(41)29-11-10-28(45-29)27-17-35-20-44-27)40(26)18-24-7-6-12-39(24)31(42)23(15-34)14-33(2,3)4/h8-11,13-14,17,20-21,24,36H,6-7,12,16,18-19H2,1-5H3,(H,37,38,41)/t21?,24-/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	0.800	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))	BDBM384536 (N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES C[C@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,w:20.21| Show InChI InChI=1S/C32H37N7O4S/c1-20(18-40)35-15-21-7-8-25-24(12-21)36-31(37-29(41)28-10-9-27(44-28)26-16-34-19-43-26)39(25)17-23-6-5-11-38(23)30(42)22(14-33)13-32(2,3)4/h7-10,12-13,16,19-20,23,35,40H,5-6,11,15,17-18H2,1-4H3,(H,36,37,41)/t20-,23-/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	0.900	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))	BDBM384535 (N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,w:20.21| Show InChI InChI=1S/C32H37N7O4S/c1-20(18-40)35-15-21-7-8-25-24(12-21)36-31(37-29(41)28-10-9-27(44-28)26-16-34-19-43-26)39(25)17-23-6-5-11-38(23)30(42)22(14-33)13-32(2,3)4/h7-10,12-13,16,19-20,23,35,40H,5-6,11,15,17-18H2,1-4H3,(H,36,37,41)/t20?,23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	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))	BDBM384534 (N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CN[C@@H](CO)C(C)(C)C)ccc12 |r,w:4.3| Show InChI InChI=1S/C35H43N7O4S/c1-34(2,3)15-23(16-36)32(45)41-13-7-8-24(41)19-42-26-10-9-22(17-38-30(20-43)35(4,5)6)14-25(26)39-33(42)40-31(44)29-12-11-28(47-29)27-18-37-21-46-27/h9-12,14-15,18,21,24,30,38,43H,7-8,13,17,19-20H2,1-6H3,(H,39,40,44)/t24-,30+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	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))	BDBM384394 ((R)-N-(1-((1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CNCC3CC3)ccc12 |r,w:4.3| Show InChI InChI=1S/C33H37N7O3S/c1-33(2,3)14-23(15-34)31(42)39-12-4-5-24(39)19-40-26-9-8-22(17-35-16-21-6-7-21)13-25(26)37-32(40)38-30(41)29-11-10-28(44-29)27-18-36-20-43-27/h8-11,13-14,18,20-21,24,35H,4-7,12,16-17,19H2,1-3H3,(H,37,38,41)/t24-/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	1.10	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))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	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))	BDBM384381 ((R)-N-(1-((1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CO)ccc12 |r,w:4.3| Show InChI InChI=1S/C29H30N6O4S/c1-29(2,3)12-19(13-30)27(38)34-10-4-5-20(34)15-35-22-7-6-18(16-36)11-21(22)32-28(35)33-26(37)25-9-8-24(40-25)23-14-31-17-39-23/h6-9,11-12,14,17,20,36H,4-5,10,15-16H2,1-3H3,(H,32,33,37)/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	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))	BDBM384536 (N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES C[C@H](CO)NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,w:20.21| Show InChI InChI=1S/C32H37N7O4S/c1-20(18-40)35-15-21-7-8-25-24(12-21)36-31(37-29(41)28-10-9-27(44-28)26-16-34-19-43-26)39(25)17-23-6-5-11-38(23)30(42)22(14-33)13-32(2,3)4/h7-10,12-13,16,19-20,23,35,40H,5-6,11,15,17-18H2,1-4H3,(H,36,37,41)/t20-,23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	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))	BDBM384381 ((R)-N-(1-((1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CO)ccc12 |r,w:4.3| Show InChI InChI=1S/C29H30N6O4S/c1-29(2,3)12-19(13-30)27(38)34-10-4-5-20(34)15-35-22-7-6-18(16-36)11-21(22)32-28(35)33-26(37)25-9-8-24(40-25)23-14-31-17-39-23/h6-9,11-12,14,17,20,36H,4-5,10,15-16H2,1-3H3,(H,32,33,37)/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	1.40	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))	BDBM384533 (N-(1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CN[C@H](CO)C(C)(C)C)ccc12 |r,w:4.3| Show InChI InChI=1S/C35H43N7O4S/c1-34(2,3)15-23(16-36)32(45)41-13-7-8-24(41)19-42-26-10-9-22(17-38-30(20-43)35(4,5)6)14-25(26)39-33(42)40-31(44)29-12-11-28(47-29)27-18-37-21-46-27/h9-12,14-15,18,21,24,30,38,43H,7-8,13,17,19-20H2,1-6H3,(H,39,40,44)/t24-,30-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.5	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))	BDBM384537 (N-1-(((R)-1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrr...) Show SMILES COCC(C)NCc1ccc2n(C[C@H]3CCCN3C(=O)C(=CC(C)(C)C)C#N)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1 |r,w:21.22| Show InChI InChI=1S/C33H39N7O4S/c1-21(19-43-5)36-16-22-8-9-26-25(13-22)37-32(38-30(41)29-11-10-28(45-29)27-17-35-20-44-27)40(26)18-24-7-6-12-39(24)31(42)23(15-34)14-33(2,3)4/h8-11,13-14,17,20-21,24,36H,6-7,12,16,18-19H2,1-5H3,(H,37,38,41)/t21?,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10	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))	BDBM384394 ((R)-N-(1-((1-(2-cyano-4,4-dimethylpent-2-enoyl)pyr...) Show SMILES CC(C)(C)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)-c2cnco2)nc2cc(CNCC3CC3)ccc12 |r,w:4.3| Show InChI InChI=1S/C33H37N7O3S/c1-33(2,3)14-23(15-34)31(42)39-12-4-5-24(39)19-40-26-9-8-22(17-35-16-21-6-7-21)13-25(26)37-32(40)38-30(41)29-11-10-28(44-29)27-18-36-20-43-27/h8-11,13-14,18,20-21,24,35H,4-7,12,16-17,19H2,1-3H3,(H,37,38,41)/t24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.5	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