Compile Data Set for Download or QSAR

Found 540 hits with Last Name = 'bundgaard' and Initial = 'c'   

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
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50403547 (ATROPEN | ATROPINE) Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4| Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-4-DAMP from human muscarinic M3 receptor expressed in BHK-21 cells				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M5 (Homo sapiens (Human))	BDBM50403547 (ATROPEN | ATROPINE) Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4| Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-4-DAMP from human muscarinic M5 receptor expressed in BHK-21 cells				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50403547 (ATROPEN | ATROPINE) Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4| Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-AFDX-384 from human muscarinic M2 receptor expressed in CHO-K1 cells				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50403547 (ATROPEN | ATROPINE) Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4| Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-4-DAMP from human muscarinic M4 receptor expressed in BHK-21 cells				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202986 (2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...) Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336712 (4-(3,3-Dimethyl-butyrylamino)-3-fluoro-N-thiazol-2...) Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H18FN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336719 (4-(3,3-Dimethyl-butyrylamino)-5-fluoro-2-methoxy-N...) Show SMILES COc1c(F)c(NC(=O)CC(C)(C)C)ccc1C(=O)Nc1nccs1 Show InChI InChI=1S/C17H20FN3O3S/c1-17(2,3)9-12(22)20-11-6-5-10(14(24-4)13(11)18)15(23)21-16-19-7-8-25-16/h5-8H,9H2,1-4H3,(H,20,22)(H,19,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50003359 (5-(4-Hexyloxy-[1,2,5]thiadiazol-3-yl)-1-methyl-1,2...) Show SMILES CCCCCCOc1nsnc1C1=CCCN(C)C1 |t:13| Show InChI InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Agonist activity at human muscarinic M3 receptor expressed in BHK-21 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605613 (CHEMBL5206854) Show SMILES OC(=O)Cc1cc(O)ccc1Oc1ccc(cc1Cl)[N+]([O-])=O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605613 (CHEMBL5206854) Show SMILES OC(=O)Cc1cc(O)ccc1Oc1ccc(cc1Cl)[N+]([O-])=O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336717 (4-(3,3-Dimethyl-butyrylamino)-3-methoxy-N-thiazol-...) Show SMILES COc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1 Show InChI InChI=1S/C17H21N3O3S/c1-17(2,3)10-14(21)19-12-6-5-11(9-13(12)23-4)15(22)20-16-18-7-8-24-16/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50326219 (4-(4-butylpiperidin-1-yl)-1-o-tolylbutan-1-one | C...) Show SMILES CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1 Show InChI InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Binding affinity to human adrenergic alpha1A receptor by radioligand displacement assay				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336714 (4-(3,3-Dimethyl-butyrylamino)-3-methyl-N-thiazol-2...) Show SMILES Cc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1 Show InChI InChI=1S/C17H21N3O2S/c1-11-9-12(15(22)20-16-18-7-8-23-16)5-6-13(11)19-14(21)10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605602 (CHEMBL5175277) Show SMILES OC(=O)Cc1ccc(O)cc1Nc1c(Cl)cccc1Cl Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336723 (3-Chloro-4-(3,3-dimethyl-butyrylamino)-N-thiazol-2...) Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1Cl)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605603 (CHEMBL5191835) Show SMILES OC(=O)Cc1ccc(O)cc1Oc1ccccc1Cl Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605603 (CHEMBL5191835) Show SMILES OC(=O)Cc1ccc(O)cc1Oc1ccccc1Cl Show InChI	PDB UniProtKB/SwissProt 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
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336720 (CHEMBL1671923 | N-(5-Chloro-thiazol-2-yl)-4-(3,3-d...) Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1ncc(Cl)s1 Show InChI InChI=1S/C16H18ClN3O2S/c1-16(2,3)8-13(21)19-11-6-4-10(5-7-11)14(22)20-15-18-9-12(17)23-15/h4-7,9H,8H2,1-3H3,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605609 (CHEMBL5196669) Show SMILES OC(=O)Cc1ccc(O)cc1Oc1c(Cl)cccc1Cl Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605611 (CHEMBL5178954) Show SMILES OC(=O)Cc1cc(O)ccc1Oc1ccccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336713 (3-Chloro-4-(3,3-dimethyl-butyrylamino)-5-methyl-N-...) Show SMILES Cc1cc(cc(Cl)c1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1 Show InChI InChI=1S/C17H20ClN3O2S/c1-10-7-11(15(23)21-16-19-5-6-24-16)8-12(18)14(10)20-13(22)9-17(2,3)4/h5-8H,9H2,1-4H3,(H,20,22)(H,19,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605609 (CHEMBL5196669) Show SMILES OC(=O)Cc1ccc(O)cc1Oc1c(Cl)cccc1Cl Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605611 (CHEMBL5178954) Show SMILES OC(=O)Cc1cc(O)ccc1Oc1ccccc1O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605602 (CHEMBL5175277) Show SMILES OC(=O)Cc1ccc(O)cc1Nc1c(Cl)cccc1Cl Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Homo sapiens (Human))	BDBM50605602 (CHEMBL5175277) Show SMILES OC(=O)Cc1ccc(O)cc1Nc1c(Cl)cccc1Cl Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336729 (4-(3,3-Dimethyl-butyrylamino)-N-thiazol-2-yl-benza...) Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H19N3O2S/c1-16(2,3)10-13(20)18-12-6-4-11(5-7-12)14(21)19-15-17-8-9-22-15/h4-9H,10H2,1-3H3,(H,18,20)(H,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50326219 (4-(4-butylpiperidin-1-yl)-1-o-tolylbutan-1-one | C...) Show SMILES CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1 Show InChI InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Binding affinity to human adrenergic Alpha-1D receptor by radioligand displacement assay				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605608 (CHEMBL5181927) Show SMILES OC(=O)Cc1ccc(O)cc1Oc1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336709 (4-(3,3-Dimethyl-butyrylamino)-2-methoxy-N-thiazol-...) Show SMILES COc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc1nccs1 Show InChI InChI=1S/C17H21N3O3S/c1-17(2,3)10-14(21)19-11-5-6-12(13(9-11)23-4)15(22)20-16-18-7-8-24-16/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605608 (CHEMBL5181927) Show SMILES OC(=O)Cc1ccc(O)cc1Oc1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605603 (CHEMBL5191835) Show SMILES OC(=O)Cc1ccc(O)cc1Oc1ccccc1Cl Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (Homo sapiens (Human))	BDBM50588336 (CHEMBL5186739) Show SMILES O=C(Nc1cccc(c1)C(=O)N1CCC2(CCNCC2)CC1)c1cccs1 Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00290 BindingDB Entry DOI: 10.7270/Q2SB49PD
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M5 (Homo sapiens (Human))	BDBM50122054 (8-Chloro-11-piperazin-1-yl-5H-dibenzo[b,e][1,4]dia...) Show SMILES Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1 |c:13| Show InChI InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Agonist activity at human muscarinic M5 receptor expressed in BHK-21 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605603 (CHEMBL5191835) Show SMILES OC(=O)Cc1ccc(O)cc1Oc1ccccc1Cl Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (Homo sapiens (Human))	BDBM50326219 (4-(4-butylpiperidin-1-yl)-1-o-tolylbutan-1-one | C...) Show SMILES CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1 Show InChI InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Binding affinity to human adrenergic Alpha-1B receptor by radioligand displacement assay				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605605 (CHEMBL5198167) Show SMILES Oc1ccc(Oc2ccccc2Cl)c(Cc2nnn[nH]2)c1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605605 (CHEMBL5198167) Show SMILES Oc1ccc(Oc2ccccc2Cl)c(Cc2nnn[nH]2)c1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605610 (CHEMBL5172225) Show SMILES OC(=O)Cc1cc(O)ccc1Oc1c(Cl)cccc1Cl Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605610 (CHEMBL5172225) Show SMILES OC(=O)Cc1cc(O)ccc1Oc1c(Cl)cccc1Cl Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50176050 (8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...) Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Muscarinic acetylcholine receptor M4 (Homo sapiens (Human))	BDBM50003359 (5-(4-Hexyloxy-[1,2,5]thiadiazol-3-yl)-1-methyl-1,2...) Show SMILES CCCCCCOc1nsnc1C1=CCCN(C)C1 |t:13| Show InChI InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-4-DAMP from human muscarinic M4 receptor expressed in BHK-21 cells				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605607 (CHEMBL5181512) Show SMILES OC(=O)Cc1ccc(O)cc1Sc1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50326219 (4-(4-butylpiperidin-1-yl)-1-o-tolylbutan-1-one | C...) Show SMILES CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1 Show InChI InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Binding affinity to human dopamine D2S receptor by radioligand displacement assay				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit alpha (Rattus norvegicus (rat))	BDBM50605607 (CHEMBL5181512) Show SMILES OC(=O)Cc1ccc(O)cc1Sc1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02177 BindingDB Entry DOI: 10.7270/Q2GQ72VW
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-2/gamma-2 (Homo sapiens (Human))	BDBM50588336 (CHEMBL5186739) Show SMILES O=C(Nc1cccc(c1)C(=O)N1CCC2(CCNCC2)CC1)c1cccs1 Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00290 BindingDB Entry DOI: 10.7270/Q2SB49PD
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M5 (Homo sapiens (Human))	BDBM50003359 (5-(4-Hexyloxy-[1,2,5]thiadiazol-3-yl)-1-methyl-1,2...) Show SMILES CCCCCCOc1nsnc1C1=CCCN(C)C1 |t:13| Show InChI InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Agonist activity at human muscarinic M5 receptor expressed in BHK-21 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (Homo sapiens (Human))	BDBM50588336 (CHEMBL5186739) Show SMILES O=C(Nc1cccc(c1)C(=O)N1CCC2(CCNCC2)CC1)c1cccs1 Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00290 BindingDB Entry DOI: 10.7270/Q2SB49PD
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50122054 (8-Chloro-11-piperazin-1-yl-5H-dibenzo[b,e][1,4]dia...) Show SMILES Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1 |c:13| Show InChI InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Agonist activity at human muscarinic M3 receptor expressed in BHK-21 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay				J Med Chem 53: 6386-97 (2010) Article DOI: 10.1021/jm100697g BindingDB Entry DOI: 10.7270/Q2765G9K
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336728 (4-(3-Methyl-butyrylamino)-N-thiazol-2-yl-benzamide...) Show SMILES CC(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1 Show InChI InChI=1S/C15H17N3O2S/c1-10(2)9-13(19)17-12-5-3-11(4-6-12)14(20)18-15-16-7-8-21-15/h3-8,10H,9H2,1-2H3,(H,17,19)(H,16,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair

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