Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 481.5 BDBM50458964

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

Found 3 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
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM50458964 (CHEMBL4206052) Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](C)N(C(C)C)c2n1)C(=O)NC1CCN(C)CC1 |r| Show InChI InChI=1S/C25H35N7O3/c1-15(2)32-16(3)24(34)31(5)20-14-26-25(29-22(20)32)28-19-8-7-17(13-21(19)35-6)23(33)27-18-9-11-30(4)12-10-18/h7-8,13-16,18H,9-12H2,1-6H3,(H,27,33)(H,26,28,29)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts-Boston Curated by ChEMBL					Assay Description Inhibition of human recombinant PLK1 by Z-Lyte assay				J Med Chem 61: 7785-7795 (2018) Article DOI: 10.1021/acs.jmedchem.8b00765 BindingDB Entry DOI: 10.7270/Q2MP55WQ
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50458964 (CHEMBL4206052) Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](C)N(C(C)C)c2n1)C(=O)NC1CCN(C)CC1 |r| Show InChI InChI=1S/C25H35N7O3/c1-15(2)32-16(3)24(34)31(5)20-14-26-25(29-22(20)32)28-19-8-7-17(13-21(19)35-6)23(33)27-18-9-11-30(4)12-10-18/h7-8,13-16,18H,9-12H2,1-6H3,(H,27,33)(H,26,28,29)/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	421	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts-Boston Curated by ChEMBL					Assay Description Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay				J Med Chem 61: 7785-7795 (2018) Article DOI: 10.1021/acs.jmedchem.8b00765 BindingDB Entry DOI: 10.7270/Q2MP55WQ
					More data for this Ligand-Target Pair
Bromodomain testis-specific protein (Homo sapiens (Human))	BDBM50458964 (CHEMBL4206052) Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](C)N(C(C)C)c2n1)C(=O)NC1CCN(C)CC1 |r| Show InChI InChI=1S/C25H35N7O3/c1-15(2)32-16(3)24(34)31(5)20-14-26-25(29-22(20)32)28-19-8-7-17(13-21(19)35-6)23(33)27-18-9-11-30(4)12-10-18/h7-8,13-16,18H,9-12H2,1-6H3,(H,27,33)(H,26,28,29)/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	978	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts-Boston Curated by ChEMBL					Assay Description Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay				J Med Chem 61: 7785-7795 (2018) Article DOI: 10.1021/acs.jmedchem.8b00765 BindingDB Entry DOI: 10.7270/Q2MP55WQ
					More data for this Ligand-Target Pair