Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase WNK1 [1-491]'   

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
Serine/threonine-protein kinase WNK1 [1-491] (Homo sapiens (Human))	BDBM203827 (N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...) Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	7.3	25
Novartis Institutes					Assay Description Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...				Nat Chem Biol 12: 896-898 (2016) Article DOI: 10.1038/nchembio.2168 BindingDB Entry DOI: 10.7270/Q2ZK5FH5
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase WNK1 [1-491] (Homo sapiens (Human))	BDBM203827 (N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-...) Show SMILES CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cc1)-c1nnc(o1)C(F)(F)F Show InChI InChI=1S/C22H25F3N6O2/c1-21(2,3)27-18(32)17-12-26-13-31(17)16-8-10-30(11-9-16)15-6-4-14(5-7-15)19-28-29-20(33-19)22(23,24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,27,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	7.3	4
Novartis Institutes					Assay Description Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...				Nat Chem Biol 12: 896-898 (2016) Article DOI: 10.1038/nchembio.2168 BindingDB Entry DOI: 10.7270/Q2ZK5FH5
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase WNK1 [1-491] (Homo sapiens (Human))	BDBM207990 ((2-((4-Chlorobenzyl)oxy)phenyl)(5-(2-(methylamino)...) Show SMILES CNc1nc(cs1)-c1ccc2N(CCc2c1)C(=O)c1ccccc1OCc1ccc(Cl)cc1 Show InChI InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	7.3	n/a
Novartis Institutes for BioMedical Research, Inc.					Assay Description The assay utilized 5 to 10 nM of WNK1−4 protein compared to 25 nM used for mobility shift assay, enabling a more accurate comparison of selecti...				ACS Chem Biol 11: 3338-3346 (2016) Article DOI: 10.1021/acschembio.6b00511 BindingDB Entry DOI: 10.7270/Q2FB51SQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase WNK1 [1-491] (Homo sapiens (Human))	BDBM207990 ((2-((4-Chlorobenzyl)oxy)phenyl)(5-(2-(methylamino)...) Show SMILES CNc1nc(cs1)-c1ccc2N(CCc2c1)C(=O)c1ccccc1OCc1ccc(Cl)cc1 Show InChI InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	7.5	n/a
Novartis Institutes for BioMedical Research, Inc.					Assay Description A mixture of fluorescein labeled OSR1 peptide substrate (Toray Research Center, Inc.) and ATP was prepared with final concentrations of 10 and 25 ...				ACS Chem Biol 11: 3338-3346 (2016) Article DOI: 10.1021/acschembio.6b00511 BindingDB Entry DOI: 10.7270/Q2FB51SQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase WNK1 [1-491] (Homo sapiens (Human))	BDBM207990 ((2-((4-Chlorobenzyl)oxy)phenyl)(5-(2-(methylamino)...) Show SMILES CNc1nc(cs1)-c1ccc2N(CCc2c1)C(=O)c1ccccc1OCc1ccc(Cl)cc1 Show InChI InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	7.5	n/a
Novartis Institutes for BioMedical Research, Inc.					Assay Description A mixture of fluorescein labeled OSR1 peptide substrate (Toray Research Center, Inc.) and ATP was prepared with final concentrations of 10 and 25 ...				ACS Chem Biol 11: 3338-3346 (2016) Article DOI: 10.1021/acschembio.6b00511 BindingDB Entry DOI: 10.7270/Q2FB51SQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase WNK1 [1-491] (Homo sapiens (Human))	BDBM203826 ((R)-1-(1-(2-(4-methoxyphenyl)acetyl)pyrrolidin-3-y...) Show SMILES COc1ccc(CC(=O)N2CCC(C2)n2cncc2C(=O)NCCc2ccccc2)cc1 Show InChI InChI=1S/C25H28N4O3/c1-32-22-9-7-20(8-10-22)15-24(30)28-14-12-21(17-28)29-18-26-16-23(29)25(31)27-13-11-19-5-3-2-4-6-19/h2-10,16,18,21H,11-15,17H2,1H3,(H,27,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	856	n/a	n/a	n/a	n/a	7.3	25
Novartis Institutes					Assay Description Each well of the MBP-coated ScintiPlates held 100 ul of a solution containing 20 mM HEPES pH 7.3, 5 mM MnCl2 (WNK1 and WNK4) or 3 mM MnCl2 (WNK2 and ...				Nat Chem Biol 12: 896-898 (2016) Article DOI: 10.1038/nchembio.2168 BindingDB Entry DOI: 10.7270/Q2ZK5FH5
					More data for this Ligand-Target Pair