Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase Nek2' and Ligand = 'BDBM50339800'   

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 Nek2 (Homo sapiens (Human))	BDBM50339800 ((+/-)-4-(5-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]...) Show SMILES CC(Oc1cc(ccc1C(N)=O)-n1cnc2cc(OC3CCN(C)CC3)ccc12)c1ccccc1C(F)(F)F Show InChI InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of NEK2 autophosphorylation preincubated with compound by DELFIA assay				J Med Chem 54: 1626-39 (2011) Article DOI: 10.1021/jm1011726 BindingDB Entry DOI: 10.7270/Q2057G7X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Nek2 (Homo sapiens (Human))	BDBM50339800 ((+/-)-4-(5-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]...) Show SMILES CC(Oc1cc(ccc1C(N)=O)-n1cnc2cc(OC3CCN(C)CC3)ccc12)c1ccccc1C(F)(F)F Show InChI InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of NEK2				J Med Chem 54: 1626-39 (2011) Article DOI: 10.1021/jm1011726 BindingDB Entry DOI: 10.7270/Q2057G7X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Nek2 (Homo sapiens (Human))	BDBM50339800 ((+/-)-4-(5-(1-Methylpiperidin-4-yloxy)-1H-benzo[d]...) Show SMILES CC(Oc1cc(ccc1C(N)=O)-n1cnc2cc(OC3CCN(C)CC3)ccc12)c1ccccc1C(F)(F)F Show InChI InChI=1S/C29H29F3N4O3/c1-18(22-5-3-4-6-24(22)29(30,31)32)38-27-15-19(7-9-23(27)28(33)37)36-17-34-25-16-21(8-10-26(25)36)39-20-11-13-35(2)14-12-20/h3-10,15-18,20H,11-14H2,1-2H3,(H2,33,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	910	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of NEK2 assessed as inhibition of substrate phosphorylation preincubated for 5 mins before addition of substrate by DELFIA assay				J Med Chem 54: 1626-39 (2011) Article DOI: 10.1021/jm1011726 BindingDB Entry DOI: 10.7270/Q2057G7X
					More data for this Ligand-Target Pair				3D Structure (crystal)