Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 500.4 BDBM50459214

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

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
Activated CDC42 kinase 1 (Homo sapiens (Human))	BDBM50459214 (CHEMBL4215989) Show SMILES CN1C(=O)N(Cc2cnc(NCCO)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C Show InChI InChI=1S/C24H23F3N6O3/c1-14-6-7-18(30-21(35)15-4-3-5-17(10-15)24(25,26)27)11-19(14)33-13-16-12-29-22(28-8-9-34)31-20(16)32(2)23(33)36/h3-7,10-12,34H,8-9,13H2,1-2H3,(H,30,35)(H,28,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Korea University Curated by ChEMBL					Assay Description Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay				J Med Chem 61: 8353-8373 (2018) Article DOI: 10.1021/acs.jmedchem.8b00882 BindingDB Entry DOI: 10.7270/Q2T72M31
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 2 (Homo sapiens (Human))	BDBM50459214 (CHEMBL4215989) Show SMILES CN1C(=O)N(Cc2cnc(NCCO)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C Show InChI InChI=1S/C24H23F3N6O3/c1-14-6-7-18(30-21(35)15-4-3-5-17(10-15)24(25,26)27)11-19(14)33-13-16-12-29-22(28-8-9-34)31-20(16)32(2)23(33)36/h3-7,10-12,34H,8-9,13H2,1-2H3,(H,30,35)(H,28,29,31)	MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Korea University Curated by ChEMBL					Assay Description Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay				J Med Chem 61: 8353-8373 (2018) Article DOI: 10.1021/acs.jmedchem.8b00882 BindingDB Entry DOI: 10.7270/Q2T72M31
					More data for this Ligand-Target Pair