Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 270.3 BDBM50529975

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

Found 10 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
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	243	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	243	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 1 (RAT)	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 1 (RAT)	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<700	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measur...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<700	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measur...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed ...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50529975 (CHEMBL4539998) Show SMILES CCOC(=O)N1CC\C(C1)=C\C#Cc1cccc(C)n1 Show InChI InChI=1S/C16H18N2O2/c1-3-20-16(19)18-11-10-14(12-18)7-5-9-15-8-4-6-13(2)17-15/h4,6-8H,3,10-12H2,1-2H3/b14-7-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed ...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226 BindingDB Entry DOI: 10.7270/Q24171JF
					More data for this Ligand-Target Pair