null

SMILES: COc1cc2c3n(CC4CCOCC4)c(nc3cnc2cc1-c1c(C)noc1C)N(C)C

InChI Key:

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50578786   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50578786 (CHEMBL4874356) Show SMILES COc1cc2c3n(CC4CCOCC4)c(nc3cnc2cc1-c1c(C)noc1C)N(C)C |(3.33,-45.38,;3.33,-46.92,;4.66,-47.69,;5.99,-46.92,;7.33,-47.69,;8.65,-46.91,;8.97,-45.41,;7.93,-44.27,;8.41,-42.81,;9.91,-42.49,;10.38,-41.03,;9.35,-39.89,;7.84,-40.21,;7.37,-41.68,;10.49,-45.25,;11.12,-46.65,;9.98,-47.68,;10,-49.22,;8.66,-50,;7.33,-49.23,;6,-50.01,;4.66,-49.24,;3.33,-50.01,;1.93,-49.39,;1.61,-47.88,;.89,-50.53,;1.66,-51.86,;3.17,-51.55,;4.32,-52.57,;11.26,-43.91,;12.8,-43.91,;11.04,-42.25,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using VG as probe substrate incubated for 15 to 60 mins by fluorometric assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00855 BindingDB Entry DOI: 10.7270/Q23T9N20
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50578786 (CHEMBL4874356) Show SMILES COc1cc2c3n(CC4CCOCC4)c(nc3cnc2cc1-c1c(C)noc1C)N(C)C |(3.33,-45.38,;3.33,-46.92,;4.66,-47.69,;5.99,-46.92,;7.33,-47.69,;8.65,-46.91,;8.97,-45.41,;7.93,-44.27,;8.41,-42.81,;9.91,-42.49,;10.38,-41.03,;9.35,-39.89,;7.84,-40.21,;7.37,-41.68,;10.49,-45.25,;11.12,-46.65,;9.98,-47.68,;10,-49.22,;8.66,-50,;7.33,-49.23,;6,-50.01,;4.66,-49.24,;3.33,-50.01,;1.93,-49.39,;1.61,-47.88,;.89,-50.53,;1.66,-51.86,;3.17,-51.55,;4.32,-52.57,;11.26,-43.91,;12.8,-43.91,;11.04,-42.25,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00855 BindingDB Entry DOI: 10.7270/Q23T9N20
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50578786 (CHEMBL4874356) Show SMILES COc1cc2c3n(CC4CCOCC4)c(nc3cnc2cc1-c1c(C)noc1C)N(C)C |(3.33,-45.38,;3.33,-46.92,;4.66,-47.69,;5.99,-46.92,;7.33,-47.69,;8.65,-46.91,;8.97,-45.41,;7.93,-44.27,;8.41,-42.81,;9.91,-42.49,;10.38,-41.03,;9.35,-39.89,;7.84,-40.21,;7.37,-41.68,;10.49,-45.25,;11.12,-46.65,;9.98,-47.68,;10,-49.22,;8.66,-50,;7.33,-49.23,;6,-50.01,;4.66,-49.24,;3.33,-50.01,;1.93,-49.39,;1.61,-47.88,;.89,-50.53,;1.66,-51.86,;3.17,-51.55,;4.32,-52.57,;11.26,-43.91,;12.8,-43.91,;11.04,-42.25,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in E...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00855 BindingDB Entry DOI: 10.7270/Q23T9N20
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50578786 (CHEMBL4874356) Show SMILES COc1cc2c3n(CC4CCOCC4)c(nc3cnc2cc1-c1c(C)noc1C)N(C)C |(3.33,-45.38,;3.33,-46.92,;4.66,-47.69,;5.99,-46.92,;7.33,-47.69,;8.65,-46.91,;8.97,-45.41,;7.93,-44.27,;8.41,-42.81,;9.91,-42.49,;10.38,-41.03,;9.35,-39.89,;7.84,-40.21,;7.37,-41.68,;10.49,-45.25,;11.12,-46.65,;9.98,-47.68,;10,-49.22,;8.66,-50,;7.33,-49.23,;6,-50.01,;4.66,-49.24,;3.33,-50.01,;1.93,-49.39,;1.61,-47.88,;.89,-50.53,;1.66,-51.86,;3.17,-51.55,;4.32,-52.57,;11.26,-43.91,;12.8,-43.91,;11.04,-42.25,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP2C9 expressed in Escherichia coli using FCA as substrate incubated for 15 to 60 mins by fluorometric assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00855 BindingDB Entry DOI: 10.7270/Q23T9N20
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 (Homo sapiens (Human))	BDBM50578786 (CHEMBL4874356) Show SMILES COc1cc2c3n(CC4CCOCC4)c(nc3cnc2cc1-c1c(C)noc1C)N(C)C |(3.33,-45.38,;3.33,-46.92,;4.66,-47.69,;5.99,-46.92,;7.33,-47.69,;8.65,-46.91,;8.97,-45.41,;7.93,-44.27,;8.41,-42.81,;9.91,-42.49,;10.38,-41.03,;9.35,-39.89,;7.84,-40.21,;7.37,-41.68,;10.49,-45.25,;11.12,-46.65,;9.98,-47.68,;10,-49.22,;8.66,-50,;7.33,-49.23,;6,-50.01,;4.66,-49.24,;3.33,-50.01,;1.93,-49.39,;1.61,-47.88,;.89,-50.53,;1.66,-51.86,;3.17,-51.55,;4.32,-52.57,;11.26,-43.91,;12.8,-43.91,;11.04,-42.25,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-6 secretion preincubated for 30 mins followed by LPS stimulation and ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00855 BindingDB Entry DOI: 10.7270/Q23T9N20
					More data for this Ligand-Target Pair