Compile Data Set for Download or QSAR

Found 690 hits with Last Name = 'uriarte' and Initial = 'e'   

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
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453020 (CHEMBL4209203) Show SMILES Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1C Show InChI InChI=1S/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-18(21)15-10-22-16-6-4-3-5-14(16)17(15)20/h3-10H,1-2H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Mixed-type inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradish peroxidase-A...				J Med Chem 61: 4203-4212 (2018) Article DOI: 10.1021/acs.jmedchem.8b00357 BindingDB Entry DOI: 10.7270/Q2KH0QWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453020 (CHEMBL4209203) Show SMILES Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1C Show InChI InChI=1S/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-18(21)15-10-22-16-6-4-3-5-14(16)17(15)20/h3-10H,1-2H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Non-competitive inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in...				J Med Chem 59: 5879-93 (2016) Article DOI: 10.1021/acs.jmedchem.6b00527 BindingDB Entry DOI: 10.7270/Q2X92FSJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50073274 (3-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-c...) Show SMILES Cc1cc2ccc(OCCCN3CCN(CC3)c3ccccc3)cc2oc1=O Show InChI InChI=1S/C23H26N2O3/c1-18-16-19-8-9-21(17-22(19)28-23(18)26)27-15-5-10-24-11-13-25(14-12-24)20-6-3-2-4-7-20/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the inhibition of [3H]-8-OH-DPAT binding to rat hippocampus membrane (5-HT1A receptor)				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453019 (CHEMBL4206812) Show SMILES Clc1cccc(NC(=O)c2coc3ccccc3c2=O)c1 Show InChI InChI=1S/C16H10ClNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Competitive inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O...				J Med Chem 59: 5879-93 (2016) Article DOI: 10.1021/acs.jmedchem.6b00527 BindingDB Entry DOI: 10.7270/Q2X92FSJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM23556 (3-Carboxamide-coumarin deriv., 32 | N-(3-chlorophe...) Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)Nc1cccc(Cl)c1 Show InChI InChI=1S/C17H12ClNO3/c1-10-5-6-15-11(7-10)8-14(17(21)22-15)16(20)19-13-4-2-3-12(18)9-13/h2-9H,1H3,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIQUP/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto , 4169-007 Porto, Portugal. Curated by ChEMBL					Assay Description Noncompetitive inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate as...				J Med Chem 60: 7206-7212 (2017) Article DOI: 10.1021/acs.jmedchem.7b00918 BindingDB Entry DOI: 10.7270/Q23B62KQ
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50258188 (CHEMBL4060916) Show SMILES Cc1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1 Show InChI InChI=1S/C17H12ClNO3/c1-10-5-6-15-13(7-10)16(20)14(9-22-15)17(21)19-12-4-2-3-11(18)8-12/h2-9H,1H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIQUP/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto , 4169-007 Porto, Portugal. Curated by ChEMBL					Assay Description Noncompetitive inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate as...				J Med Chem 60: 7206-7212 (2017) Article DOI: 10.1021/acs.jmedchem.7b00918 BindingDB Entry DOI: 10.7270/Q23B62KQ
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50073273 (3,4-Dimethyl-7-[3-(4-phenyl-piperazin-1-yl)-propox...) Show SMILES Cc1c(C)c(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C24H28N2O3/c1-18-19(2)24(27)29-23-17-21(9-10-22(18)23)28-16-6-11-25-12-14-26(15-13-25)20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the inhibition of [3H]-8-OH-DPAT binding to rat hippocampus membrane (5-HT1A receptor)				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50073272 (4-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-c...) Show SMILES Cc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C23H26N2O3/c1-18-16-23(26)28-22-17-20(8-9-21(18)22)27-15-5-10-24-11-13-25(14-12-24)19-6-3-2-4-7-19/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the inhibition of [3H]-8-OH-DPAT binding to rat hippocampus membrane (5-HT1A receptor)				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Rattus norvegicus (rat))	BDBM50073271 (7-[3-(4-Phenyl-piperazin-1-yl)-propoxy]-chromen-2-...) Show SMILES O=c1ccc2ccc(OCCCN3CCN(CC3)c3ccccc3)cc2o1 Show InChI InChI=1S/C22H24N2O3/c25-22-10-8-18-7-9-20(17-21(18)27-22)26-16-4-11-23-12-14-24(15-13-23)19-5-2-1-3-6-19/h1-3,5-10,17H,4,11-16H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the inhibition of [3H]-8-OH-DPAT binding to rat hippocampus membrane (5-HT1A receptor)				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50073273 (3,4-Dimethyl-7-[3-(4-phenyl-piperazin-1-yl)-propox...) Show SMILES Cc1c(C)c(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C24H28N2O3/c1-18-19(2)24(27)29-23-17-21(9-10-22(18)23)28-16-6-11-25-12-14-26(15-13-25)20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the binding affinity in homogenated mouse fibroblast (LTK) cells transfected with human Dopamine receptor D2A using [3H]-ra...				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453019 (CHEMBL4206812) Show SMILES Clc1cccc(NC(=O)c2coc3ccccc3c2=O)c1 Show InChI InChI=1S/C16H10ClNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Non-competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradish peroxid...				J Med Chem 61: 4203-4212 (2018) Article DOI: 10.1021/acs.jmedchem.8b00357 BindingDB Entry DOI: 10.7270/Q2KH0QWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	10.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade do Porto Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting				Eur J Med Chem 54: 914-8 (2012) Article DOI: 10.1016/j.ejmech.2012.05.033 BindingDB Entry DOI: 10.7270/Q2S46T0B
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50073274 (3-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-c...) Show SMILES Cc1cc2ccc(OCCCN3CCN(CC3)c3ccccc3)cc2oc1=O Show InChI InChI=1S/C23H26N2O3/c1-18-16-19-8-9-21(17-22(19)28-23(18)26)27-15-5-10-24-11-13-25(14-12-24)20-6-3-2-4-7-20/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the binding affinity in homogenated mouse fibroblast (LTK) cells transfected with human Dopamine receptor D2A using [3H]-ra...				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50404053 (CHEMBL51767) Show SMILES COc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2)CC1 Show InChI InChI=1S/C24H28N2O4/c1-18-16-24(27)30-23-17-19(8-9-20(18)23)29-15-5-10-25-11-13-26(14-12-25)21-6-3-4-7-22(21)28-2/h3-4,6-9,16-17H,5,10-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50073272 (4-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-c...) Show SMILES Cc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C23H26N2O3/c1-18-16-23(26)28-22-17-20(8-9-21(18)22)27-15-5-10-24-11-13-25(14-12-24)19-6-3-2-4-7-19/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the binding affinity in homogenated mouse fibroblast (LTK) cells transfected with human Dopamine receptor D2A using [3H]-ra...				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substra...				Eur J Med Chem 174: 116-129 (2019) Article DOI: 10.1016/j.ejmech.2019.04.026 BindingDB Entry DOI: 10.7270/Q2KW5KFM
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50073271 (7-[3-(4-Phenyl-piperazin-1-yl)-propoxy]-chromen-2-...) Show SMILES O=c1ccc2ccc(OCCCN3CCN(CC3)c3ccccc3)cc2o1 Show InChI InChI=1S/C22H24N2O3/c25-22-10-8-18-7-9-20(17-21(18)27-22)26-16-4-11-23-12-14-24(15-13-23)19-5-2-1-3-6-19/h1-3,5-10,17H,4,11-16H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the binding affinity in homogenated mouse fibroblast (LTK) cells transfected with human Dopamine receptor D2A using [3H]-ra...				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453019 (CHEMBL4206812) Show SMILES Clc1cccc(NC(=O)c2coc3ccccc3c2=O)c1 Show InChI InChI=1S/C16H10ClNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Tight-binding competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradi...				J Med Chem 61: 4203-4212 (2018) Article DOI: 10.1021/acs.jmedchem.8b00357 BindingDB Entry DOI: 10.7270/Q2KH0QWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50404050 (CHEMBL298108) Show SMILES COc1ccccc1N1CCN(CCCOc2ccc3c(OC)cc(=O)oc3c2)CC1 Show InChI InChI=1S/C24H28N2O5/c1-28-21-7-4-3-6-20(21)26-13-11-25(12-14-26)10-5-15-30-18-8-9-19-22(29-2)17-24(27)31-23(19)16-18/h3-4,6-9,16-17H,5,10-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50073274 (3-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-c...) Show SMILES Cc1cc2ccc(OCCCN3CCN(CC3)c3ccccc3)cc2oc1=O Show InChI InChI=1S/C23H26N2O3/c1-18-16-19-8-9-21(17-22(19)28-23(18)26)27-15-5-10-24-11-13-25(14-12-24)20-6-3-2-4-7-20/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the binding affinity in chinese hamster ovary (CHO) cells transfected with human Dopamine receptor D3 using [3H]-raclopride...				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453026 (CHEMBL4204513) Show SMILES Brc1cccc(NC(=O)c2coc3ccccc3c2=O)c1 Show InChI InChI=1S/C16H10BrNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Tight-binding competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradi...				J Med Chem 61: 4203-4212 (2018) Article DOI: 10.1021/acs.jmedchem.8b00357 BindingDB Entry DOI: 10.7270/Q2KH0QWD
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453018 (CHEMBL4203592) Show SMILES Fc1cccc(NC(=O)c2coc3ccccc3c2=O)c1 Show InChI InChI=1S/C16H10FNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Tight-binding competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradi...				J Med Chem 61: 4203-4212 (2018) Article DOI: 10.1021/acs.jmedchem.8b00357 BindingDB Entry DOI: 10.7270/Q2KH0QWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50073273 (3,4-Dimethyl-7-[3-(4-phenyl-piperazin-1-yl)-propox...) Show SMILES Cc1c(C)c(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C24H28N2O3/c1-18-19(2)24(27)29-23-17-21(9-10-22(18)23)28-16-6-11-25-12-14-26(15-13-25)20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the binding affinity in chinese hamster ovary (CHO) cells transfected with human Dopamine receptor D3 using [3H]-raclopride...				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50073272 (4-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-c...) Show SMILES Cc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C23H26N2O3/c1-18-16-23(26)28-22-17-20(8-9-21(18)22)27-15-5-10-24-11-13-25(14-12-24)19-6-3-2-4-7-19/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50404047 (CHEMBL52384) Show SMILES COc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ncccn3)ccc12 Show InChI InChI=1S/C21H24N4O4/c1-27-18-15-20(26)29-19-14-16(4-5-17(18)19)28-13-3-8-24-9-11-25(12-10-24)21-22-6-2-7-23-21/h2,4-7,14-15H,3,8-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50073271 (7-[3-(4-Phenyl-piperazin-1-yl)-propoxy]-chromen-2-...) Show SMILES O=c1ccc2ccc(OCCCN3CCN(CC3)c3ccccc3)cc2o1 Show InChI InChI=1S/C22H24N2O3/c25-22-10-8-18-7-9-20(17-21(18)27-22)26-16-4-11-23-12-14-24(15-13-23)19-5-2-1-3-6-19/h1-3,5-10,17H,4,11-16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the binding affinity in chinese hamster ovary (CHO) cells transfected with human Dopamine receptor D3 using [3H]-raclopride...				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	52	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50453020 (CHEMBL4209203) Show SMILES Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1C Show InChI InChI=1S/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-18(21)15-10-22-16-6-4-3-5-14(16)17(15)20/h3-10H,1-2H3,(H,19,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Tight-binding competitive inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by fluorimetric horseradi...				J Med Chem 61: 4203-4212 (2018) Article DOI: 10.1021/acs.jmedchem.8b00357 BindingDB Entry DOI: 10.7270/Q2KH0QWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM50467507 (CHEMBL4292235) Show SMILES CN(C)CCOC(=O)\C=C\c1ccc2oc(cc(=O)c2c1)C(=O)Nc1ccc(C)cc1 Show InChI InChI=1S/C24H24N2O5/c1-16-4-8-18(9-5-16)25-24(29)22-15-20(27)19-14-17(6-10-21(19)31-22)7-11-23(28)30-13-12-26(2)3/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)/b11-7+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Reversible competitive inhibition of human recombinant microsomal MAOA expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as subs...				Eur J Med Chem 158: 781-800 (2018) Article DOI: 10.1016/j.ejmech.2018.07.056 BindingDB Entry DOI: 10.7270/Q2F192DM
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50073272 (4-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-c...) Show SMILES Cc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C23H26N2O3/c1-18-16-23(26)28-22-17-20(8-9-21(18)22)27-15-5-10-24-11-13-25(14-12-24)19-6-3-2-4-7-19/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Vigo Curated by ChEMBL					Assay Description Compound was measured for the binding affinity in chinese hamster ovary (CHO) cells transfected with human Dopamine receptor D3 using [3H]-raclopride...				Bioorg Med Chem Lett 8: 3567-70 (1999) BindingDB Entry DOI: 10.7270/Q2CV4GWM
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50404052 (CHEMBL51681) Show SMILES Cc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccn3)ccc12 Show InChI InChI=1S/C22H25N3O3/c1-17-15-22(26)28-20-16-18(6-7-19(17)20)27-14-4-9-24-10-12-25(13-11-24)21-5-2-3-8-23-21/h2-3,5-8,15-16H,4,9-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50404049 (CHEMBL48205) Show SMILES COc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccn3)ccc12 Show InChI InChI=1S/C22H25N3O4/c1-27-19-16-22(26)29-20-15-17(6-7-18(19)20)28-14-4-9-24-10-12-25(13-11-24)21-5-2-3-8-23-21/h2-3,5-8,15-16H,4,9-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	129	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50404047 (CHEMBL52384) Show SMILES COc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ncccn3)ccc12 Show InChI InChI=1S/C21H24N4O4/c1-27-18-15-20(26)29-19-14-16(4-5-17(18)19)28-13-3-8-24-9-11-25(12-10-24)21-22-6-2-7-23-21/h2,4-7,14-15H,3,8-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	138	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50404053 (CHEMBL51767) Show SMILES COc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2)CC1 Show InChI InChI=1S/C24H28N2O4/c1-18-16-24(27)30-23-17-19(8-9-20(18)23)29-15-5-10-25-11-13-26(14-12-25)21-6-3-4-7-22(21)28-2/h3-4,6-9,16-17H,5,10-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	174	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50467507 (CHEMBL4292235) Show SMILES CN(C)CCOC(=O)\C=C\c1ccc2oc(cc(=O)c2c1)C(=O)Nc1ccc(C)cc1 Show InChI InChI=1S/C24H24N2O5/c1-16-4-8-18(9-5-16)25-24(29)22-15-20(27)19-14-17(6-10-21(19)31-22)7-11-23(28)30-13-12-26(2)3/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)/b11-7+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Mixed type inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5...				Eur J Med Chem 158: 781-800 (2018) Article DOI: 10.1016/j.ejmech.2018.07.056 BindingDB Entry DOI: 10.7270/Q2F192DM
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50519753 (CHEMBL4526845) Show SMILES Oc1cccc2cc(-c3ccc(Br)cc3)c(=O)oc12 Show InChI InChI=1S/C15H9BrO3/c16-11-6-4-9(5-7-11)12-8-10-2-1-3-13(17)14(10)19-15(12)18/h1-8,17H	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	258	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay				J Med Chem 63: 2577-2587 (2020) Article DOI: 10.1021/acs.jmedchem.9b01572 BindingDB Entry DOI: 10.7270/Q23B63JP
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50404051 (CHEMBL265805) Show SMILES Cc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ncccn3)ccc12 Show InChI InChI=1S/C21H24N4O3/c1-16-14-20(26)28-19-15-17(4-5-18(16)19)27-13-3-8-24-9-11-25(12-10-24)21-22-6-2-7-23-21/h2,4-7,14-15H,3,8-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	324	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50467518 (CHEMBL4286556) Show SMILES CN(C)CCOC(=O)\C=C\c1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1 Show InChI InChI=1S/C23H22N2O5/c1-25(2)12-13-29-21(26)11-9-16-8-10-20-18(14-16)22(27)19(15-30-20)23(28)24-17-6-4-3-5-7-17/h3-11,14-15H,12-13H2,1-2H3,(H,24,28)/b11-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	337	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Reversible competitive inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as subs...				Eur J Med Chem 158: 781-800 (2018) Article DOI: 10.1016/j.ejmech.2018.07.056 BindingDB Entry DOI: 10.7270/Q2F192DM
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM50467507 (CHEMBL4292235) Show SMILES CN(C)CCOC(=O)\C=C\c1ccc2oc(cc(=O)c2c1)C(=O)Nc1ccc(C)cc1 Show InChI InChI=1S/C24H24N2O5/c1-16-4-8-18(9-5-16)25-24(29)22-15-20(27)19-14-17(6-10-21(19)31-22)7-11-23(28)30-13-12-26(2)3/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)/b11-7+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	478	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Reversible competitive inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as subs...				Eur J Med Chem 158: 781-800 (2018) Article DOI: 10.1016/j.ejmech.2018.07.056 BindingDB Entry DOI: 10.7270/Q2F192DM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50404049 (CHEMBL48205) Show SMILES COc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccn3)ccc12 Show InChI InChI=1S/C22H25N3O4/c1-27-19-16-22(26)29-20-15-17(6-7-18(19)20)28-14-4-9-24-10-12-25(13-11-24)21-5-2-3-8-23-21/h2-3,5-8,15-16H,4,9-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	537	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50404048 (CHEMBL48194) Show SMILES COc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C23H26N2O4/c1-27-21-17-23(26)29-22-16-19(8-9-20(21)22)28-15-5-10-24-11-13-25(14-12-24)18-6-3-2-4-7-18/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	562	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]spiperone				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50073272 (4-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-c...) Show SMILES Cc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C23H26N2O3/c1-18-16-23(26)28-22-17-20(8-9-21(18)22)27-15-5-10-24-11-13-25(14-12-24)19-6-3-2-4-7-19/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	933	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50404052 (CHEMBL51681) Show SMILES Cc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccn3)ccc12 Show InChI InChI=1S/C22H25N3O3/c1-17-15-22(26)28-20-16-18(6-7-19(17)20)27-14-4-9-24-10-12-25(13-11-24)21-5-2-3-8-23-21/h2-3,5-8,15-16H,4,9-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50350114 (CHEMBL1814066) Show SMILES Oc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O Show InChI InChI=1S/C16H11NO5/c18-12-6-5-9(7-13(12)19)17-16(21)11-8-22-14-4-2-1-3-10(14)15(11)20/h1-8,18-19H,(H,17,21)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade do Porto Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting				Eur J Med Chem 54: 914-8 (2012) Article DOI: 10.1016/j.ejmech.2012.05.033 BindingDB Entry DOI: 10.7270/Q2S46T0B
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM82053 (8-(2-Furyl)theophylline | US9138393, Theophylline ...) Show SMILES Cn1c2[nH]cnc2c(=O)n(C)c1=O Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.71E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay				J Med Chem 63: 2577-2587 (2020) Article DOI: 10.1021/acs.jmedchem.9b01572 BindingDB Entry DOI: 10.7270/Q23B63JP
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50404048 (CHEMBL48194) Show SMILES COc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ccccc3)ccc12 Show InChI InChI=1S/C23H26N2O4/c1-27-21-17-23(26)29-22-16-19(8-9-20(21)22)28-15-5-10-24-11-13-25(14-12-24)18-6-3-2-4-7-18/h2-4,6-9,16-17H,5,10-15H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50404051 (CHEMBL265805) Show SMILES Cc1cc(=O)oc2cc(OCCCN3CCN(CC3)c3ncccn3)ccc12 Show InChI InChI=1S/C21H24N4O3/c1-16-14-20(26)28-19-15-17(4-5-18(16)19)27-13-3-8-24-9-11-25(12-10-24)21-22-6-2-7-23-21/h2,4-7,14-15H,3,8-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.34E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Santiago Curated by ChEMBL					Assay Description Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin				Bioorg Med Chem Lett 13: 175-8 (2002) BindingDB Entry DOI: 10.7270/Q2T43V8H
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50519760 (CHEMBL3950921) Show SMILES Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1O Show InChI InChI=1S/C15H10O4/c16-12-7-6-10-8-11(9-4-2-1-3-5-9)15(18)19-14(10)13(12)17/h1-8,16-17H	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Porto Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay				J Med Chem 63: 2577-2587 (2020) Article DOI: 10.1021/acs.jmedchem.9b01572 BindingDB Entry DOI: 10.7270/Q23B63JP
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50350111 (CHEMBL1814064) Show SMILES Oc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1 Show InChI InChI=1S/C16H11NO4/c18-11-7-5-10(6-8-11)17-16(20)13-9-21-14-4-2-1-3-12(14)15(13)19/h1-9,18H,(H,17,20)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.89E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade do Porto Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting				Eur J Med Chem 54: 914-8 (2012) Article DOI: 10.1016/j.ejmech.2012.05.033 BindingDB Entry DOI: 10.7270/Q2S46T0B
					More data for this Ligand-Target Pair

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