Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'rovira' and Initial = 'x'   

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
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM25761 (Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...) Show SMILES CC(C)NCC(O)COc1cccc2ccccc12 Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced ...				J Med Chem 63: 8458-8470 (2020) Article DOI: 10.1021/acs.jmedchem.0c00831 BindingDB Entry DOI: 10.7270/Q25D8WFX
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM25761 (Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...) Show SMILES CC(C)NCC(O)COc1cccc2ccccc12 Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced ...				J Med Chem 63: 8458-8470 (2020) Article DOI: 10.1021/acs.jmedchem.0c00831 BindingDB Entry DOI: 10.7270/Q25D8WFX
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50545798 (CHEMBL4633760) Show SMILES CC(C)NC[C@H](O)COc1ccccc1\N=N\c1ccc(NC(C)=O)cc1 |r| Show InChI InChI=1S/C20H26N4O3/c1-14(2)21-12-18(26)13-27-20-7-5-4-6-19(20)24-23-17-10-8-16(9-11-17)22-15(3)25/h4-11,14,18,21,26H,12-13H2,1-3H3,(H,22,25)/b24-23+/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced ...				J Med Chem 63: 8458-8470 (2020) Article DOI: 10.1021/acs.jmedchem.0c00831 BindingDB Entry DOI: 10.7270/Q25D8WFX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50232462 (ADX-10059 | Raseglurant) Show SMILES Cc1cc(C)c(N)c(n1)C#Cc1cccc(F)c1 Show InChI InChI=1S/C15H13FN2/c1-10-8-11(2)18-14(15(10)17)7-6-12-4-3-5-13(16)9-12/h3-5,8-9H,17H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of mGlu5 receptor (unknown origin)				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50545798 (CHEMBL4633760) Show SMILES CC(C)NC[C@H](O)COc1ccccc1\N=N\c1ccc(NC(C)=O)cc1 |r| Show InChI InChI=1S/C20H26N4O3/c1-14(2)21-12-18(26)13-27-20-7-5-4-6-19(20)24-23-17-10-8-16(9-11-17)22-15(3)25/h4-11,14,18,21,26H,12-13H2,1-3H3,(H,22,25)/b24-23+/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced ...				J Med Chem 63: 8458-8470 (2020) Article DOI: 10.1021/acs.jmedchem.0c00831 BindingDB Entry DOI: 10.7270/Q25D8WFX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50084137 (2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...) Show SMILES Cc1cccc(n1)C#Cc1ccccc1 Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of recombinant human mGlu5a receptor assessed as inhibition of quisqualate-stimulated phosphoinositide hydrolysis by c...				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50179663 (1-(3-chlorophenyl)-3-(1-methyl-5-oxoimidazolidin-2...) Show SMILES Cn1c(O)cnc1NC(=O)Nc1cccc(Cl)c1 Show InChI InChI=1S/C11H11ClN4O2/c1-16-9(17)6-13-10(16)15-11(18)14-8-4-2-3-7(12)5-8/h2-6,17H,1H3,(H2,13,14,15,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of human mGlu5a receptor expressed in HEK293 cells co-expressing EAAC1 assessed as inhibition of quisqualate-induced i...				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50545799 (CHEMBL4634403) Show SMILES CC(C)NC[C@H](O)COc1cccc(c1)\N=N\c1ccc(NC(C)=O)cc1 |r| Show InChI InChI=1S/C20H26N4O3/c1-14(2)21-12-19(26)13-27-20-6-4-5-18(11-20)24-23-17-9-7-16(8-10-17)22-15(3)25/h4-11,14,19,21,26H,12-13H2,1-3H3,(H,22,25)/b24-23+/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	161	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced ...				J Med Chem 63: 8458-8470 (2020) Article DOI: 10.1021/acs.jmedchem.0c00831 BindingDB Entry DOI: 10.7270/Q25D8WFX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50232458 (CHEMBL4064885) Show SMILES c1ccc(nc1)C#Cc1cccc(c1)C#Cc1ccccn1 Show InChI InChI=1S/C20H12N2/c1-3-14-21-19(8-1)12-10-17-6-5-7-18(16-17)11-13-20-9-2-4-15-22-20/h1-9,14-16H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed...				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50545799 (CHEMBL4634403) Show SMILES CC(C)NC[C@H](O)COc1cccc(c1)\N=N\c1ccc(NC(C)=O)cc1 |r| Show InChI InChI=1S/C20H26N4O3/c1-14(2)21-12-19(26)13-27-20-6-4-5-18(11-20)24-23-17-9-7-16(8-10-17)22-15(3)25/h4-11,14,19,21,26H,12-13H2,1-3H3,(H,22,25)/b24-23+/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	594	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced ...				J Med Chem 63: 8458-8470 (2020) Article DOI: 10.1021/acs.jmedchem.0c00831 BindingDB Entry DOI: 10.7270/Q25D8WFX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50232463 (CHEMBL4073483) Show SMILES c1ccc(\N=N\c2cccc(c2)C#Cc2ccccn2)nc1 Show InChI InChI=1S/C18H12N4/c1-3-12-19-16(7-1)11-10-15-6-5-8-17(14-15)21-22-18-9-2-4-13-20-18/h1-9,12-14H/b22-21+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed...				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50232459 (CHEMBL4094126) Show SMILES c1ccc(nc1)C#Cc1ccc(cc1)C#Cc1ccccn1 Show InChI InChI=1S/C20H12N2/c1-3-15-21-19(5-1)13-11-17-7-9-18(10-8-17)12-14-20-6-2-4-16-22-20/h1-10,15-16H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed...				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50545800 (CHEMBL4649599) Show SMILES CC(C)NC[C@H](O)COc1ccc(cc1)\N=N\c1ccc(NC(C)=O)cc1 |r| Show InChI InChI=1S/C20H26N4O3/c1-14(2)21-12-19(26)13-27-20-10-8-18(9-11-20)24-23-17-6-4-16(5-7-17)22-15(3)25/h4-11,14,19,21,26H,12-13H2,1-3H3,(H,22,25)/b24-23+/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced ...				J Med Chem 63: 8458-8470 (2020) Article DOI: 10.1021/acs.jmedchem.0c00831 BindingDB Entry DOI: 10.7270/Q25D8WFX
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50545800 (CHEMBL4649599) Show SMILES CC(C)NC[C@H](O)COc1ccc(cc1)\N=N\c1ccc(NC(C)=O)cc1 |r| Show InChI InChI=1S/C20H26N4O3/c1-14(2)21-12-19(26)13-27-20-10-8-18(9-11-20)24-23-17-6-4-16(5-7-17)22-15(3)25/h4-11,14,19,21,26H,12-13H2,1-3H3,(H,22,25)/b24-23+/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced ...				J Med Chem 63: 8458-8470 (2020) Article DOI: 10.1021/acs.jmedchem.0c00831 BindingDB Entry DOI: 10.7270/Q25D8WFX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50179663 (1-(3-chlorophenyl)-3-(1-methyl-5-oxoimidazolidin-2...) Show SMILES Cn1c(O)cnc1NC(=O)Nc1cccc(Cl)c1 Show InChI InChI=1S/C11H11ClN4O2/c1-16-9(17)6-13-10(16)15-11(18)14-8-4-2-3-7(12)5-8/h2-6,17H,1H3,(H2,13,14,15,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed...				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50232460 (CHEMBL4101860) Show SMILES c1ccc(\N=N/c2ccc(cc2)C#Cc2ccccn2)nc1 Show InChI InChI=1S/C18H12N4/c1-3-13-19-16(5-1)10-7-15-8-11-17(12-9-15)21-22-18-6-2-4-14-20-18/h1-6,8-9,11-14H/b22-21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed...				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50232461 (CHEMBL4083861) Show SMILES c1ccc(\N=N\c2cccc(c2)\N=N\c2ccccn2)nc1 Show InChI InChI=1S/C16H12N6/c1-3-10-17-15(8-1)21-19-13-6-5-7-14(12-13)20-22-16-9-2-4-11-18-16/h1-12H/b21-19+,22-20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed...				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50232472 (CHEMBL4063852) Show SMILES c1ccc(\N=N\c2ccc(cc2)\N=N\c2ccccn2)nc1 Show InChI InChI=1S/C16H12N6/c1-3-11-17-15(5-1)21-19-13-7-9-14(10-8-13)20-22-16-6-2-4-12-18-16/h1-12H/b21-19+,22-20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) Curated by ChEMBL					Assay Description Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed...				Eur J Med Chem 127: 567-576 (2017) Article DOI: 10.1016/j.ejmech.2017.01.013 BindingDB Entry DOI: 10.7270/Q2736T4T
					More data for this Ligand-Target Pair