Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'krämer' and Initial = 'sd'   

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
Histamine H3 receptor (Homo sapiens (Human))	BDBM50159110 (1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...) Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1 Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.575	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Binding affinity to human recombinant histamine H3 receptor				Bioorg Med Chem 20: 2889-96 (2012) Article DOI: 10.1016/j.bmc.2012.03.024 BindingDB Entry DOI: 10.7270/Q2JQ1258
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM21690 (1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...) Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.654	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Binding affinity to rat cerebral cortex histamine H3 receptor				Bioorg Med Chem 20: 2889-96 (2012) Article DOI: 10.1016/j.bmc.2012.03.024 BindingDB Entry DOI: 10.7270/Q2JQ1258
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM50159110 (1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...) Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1 Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Binding affinity to rat histamine H3 receptor				Bioorg Med Chem 20: 2889-96 (2012) Article DOI: 10.1016/j.bmc.2012.03.024 BindingDB Entry DOI: 10.7270/Q2JQ1258
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50035131 ((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...) Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50395548 (CHEMBL2164783) Show SMILES CO\N=C1\C=C(CCC1F)C#Cc1ccccn1 |c:4| Show InChI InChI=1S/C14H13FN2O/c1-18-17-14-10-11(6-8-13(14)15)5-7-12-4-2-3-9-16-12/h2-4,9-10,13H,6,8H2,1H3/b17-14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting				J Med Chem 55: 7154-62 (2012) Article DOI: 10.1021/jm300648b BindingDB Entry DOI: 10.7270/Q2ST7QZX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50323923 ((E)-3-((2-(Fluoromethyl)thiazol-4-yl)ethynyl)cyclo...) Show SMILES CO\N=C1/CCCC(=C1)C#Cc1csc(CF)n1 |c:7| Show InChI InChI=1S/C13H13FN2OS/c1-17-16-11-4-2-3-10(7-11)5-6-12-9-18-13(8-14)15-12/h7,9H,2-4,8H2,1H3/b16-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebellum membranes after 45 mins by liquid scintillation counting				Bioorg Med Chem 18: 6044-54 (2010) Article DOI: 10.1016/j.bmc.2010.06.070 BindingDB Entry DOI: 10.7270/Q2862GMS
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50395546 (CHEMBL2164785) Show SMILES CCO\N=C1\C=C(CCC1F)C#Cc1ccccn1 |c:5| Show InChI InChI=1S/C15H15FN2O/c1-2-19-18-15-11-12(7-9-14(15)16)6-8-13-5-3-4-10-17-13/h3-5,10-11,14H,2,7,9H2,1H3/b18-15-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting				J Med Chem 55: 7154-62 (2012) Article DOI: 10.1021/jm300648b BindingDB Entry DOI: 10.7270/Q2ST7QZX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50395547 (CHEMBL2164784) Show SMILES CO\N=C1\C=C(CCC1F)C#Cc1cccc(C)n1 |c:4| Show InChI InChI=1S/C15H15FN2O/c1-11-4-3-5-13(17-11)8-6-12-7-9-14(16)15(10-12)18-19-2/h3-5,10,14H,7,9H2,1-2H3/b18-15-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting				J Med Chem 55: 7154-62 (2012) Article DOI: 10.1021/jm300648b BindingDB Entry DOI: 10.7270/Q2ST7QZX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50395545 (CHEMBL2164787) Show SMILES CCO\N=C1\C=C(CCC1F)C#Cc1cccc(C)n1 |c:5| Show InChI InChI=1S/C16H17FN2O/c1-3-20-19-16-11-13(8-10-15(16)17)7-9-14-6-4-5-12(2)18-14/h4-6,11,15H,3,8,10H2,1-2H3/b19-16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting				J Med Chem 55: 7154-62 (2012) Article DOI: 10.1021/jm300648b BindingDB Entry DOI: 10.7270/Q2ST7QZX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50323924 ((E)-3-(Thiazol-2-ylethynyl)cyclohex-2-enone O-meth...) Show SMILES CO\N=C1/CCCC(=C1)C#Cc1nccs1 |c:7| Show InChI InChI=1S/C12H12N2OS/c1-15-14-11-4-2-3-10(9-11)5-6-12-13-7-8-16-12/h7-9H,2-4H2,1H3/b14-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	20.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebellum membranes after 45 mins by liquid scintillation counting				Bioorg Med Chem 18: 6044-54 (2010) Article DOI: 10.1016/j.bmc.2010.06.070 BindingDB Entry DOI: 10.7270/Q2862GMS
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50323926 ((E)-3-((2-Methylthiazol-4-yl)ethynyl)cyclohex-2-en...) Show SMILES Cc1nc(cs1)C#CC1=C\C(CCC1)=N\OCCOCCF |t:9| Show InChI InChI=1S/C16H19FN2O2S/c1-13-18-16(12-22-13)6-5-14-3-2-4-15(11-14)19-21-10-9-20-8-7-17/h11-12H,2-4,7-10H2,1H3/b19-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebellum membranes after 45 mins by liquid scintillation counting				Bioorg Med Chem 18: 6044-54 (2010) Article DOI: 10.1016/j.bmc.2010.06.070 BindingDB Entry DOI: 10.7270/Q2862GMS
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50395544 (CHEMBL2164788) Show SMILES CCO\N=C1/C=C(CCC1F)C#Cc1ccccn1 |c:5| Show InChI InChI=1S/C15H15FN2O/c1-2-19-18-15-11-12(7-9-14(15)16)6-8-13-5-3-4-10-17-13/h3-5,10-11,14H,2,7,9H2,1H3/b18-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Displacement of [3H]-ABP688 from mGluR5 receptor in Sprague-Dawley rat brain after 45 mins by beta counting				J Med Chem 55: 7154-62 (2012) Article DOI: 10.1021/jm300648b BindingDB Entry DOI: 10.7270/Q2ST7QZX
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50323925 ((E)-3-(Thiazol-4-ylethynyl)cyclohex-2-enone O-2-(2...) Show SMILES FCCOCCO\N=C1/CCCC(=C1)C#Cc1cscn1 |c:12| Show InChI InChI=1S/C15H17FN2O2S/c16-6-7-19-8-9-20-18-14-3-1-2-13(10-14)4-5-15-11-21-12-17-15/h10-12H,1-3,6-9H2/b18-14+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebellum membranes after 45 mins by liquid scintillation counting				Bioorg Med Chem 18: 6044-54 (2010) Article DOI: 10.1016/j.bmc.2010.06.070 BindingDB Entry DOI: 10.7270/Q2862GMS
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50441933 (CHEMBL2437383) Show SMILES COc1cc2CCN(CCCN3CCc4cc(F)ccc4C3=O)Cc2cc1OC Show InChI InChI=1S/C23H27FN2O3/c1-28-21-13-16-6-10-25(15-18(16)14-22(21)29-2)8-3-9-26-11-7-17-12-19(24)4-5-20(17)23(26)27/h4-5,12-14H,3,6-11,15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	311	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50441936 (CHEMBL2437384) Show SMILES COc1ccc2C(=O)N(CCCN3CCc4cc(OC)c(OC)cc4C3)CCc2c1 Show InChI InChI=1S/C24H30N2O4/c1-28-20-5-6-21-18(13-20)8-12-26(24(21)27)10-4-9-25-11-7-17-14-22(29-2)23(30-3)15-19(17)16-25/h5-6,13-15H,4,7-12,16H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	402	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50441935 (CHEMBL2437385) Show SMILES COc1cccc2CCN(CCCN3CCc4cc(OC)c(OC)cc4C3)C(=O)c12 Show InChI InChI=1S/C24H30N2O4/c1-28-20-7-4-6-17-9-13-26(24(27)23(17)20)11-5-10-25-12-8-18-14-21(29-2)22(30-3)15-19(18)16-25/h4,6-7,14-15H,5,8-13,16H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.63E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50441937 (CHEMBL2437387) Show SMILES COc1cccc2C(=O)N(CCCN3CCc4cc(OC)c(OC)cc4C3)CCc12 Show InChI InChI=1S/C24H30N2O4/c1-28-21-7-4-6-20-19(21)9-13-26(24(20)27)11-5-10-25-12-8-17-14-22(29-2)23(30-3)15-18(17)16-25/h4,6-7,14-15H,5,8-13,16H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.44E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50441934 (CHEMBL2437382) Show SMILES COc1cc2CCN(CCCN3CCc4cc(OC)c(OC)cc4C3=O)Cc2cc1OC Show InChI InChI=1S/C25H32N2O5/c1-29-21-12-17-6-10-26(16-19(17)14-23(21)31-3)8-5-9-27-11-7-18-13-22(30-2)24(32-4)15-20(18)25(27)28/h12-15H,5-11,16H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.57E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50441932 (CHEMBL2437386) Show SMILES COc1cc2CCN(CCCN3CCc4c(OCCF)cccc4C3=O)Cc2cc1OC Show InChI InChI=1S/C25H31FN2O4/c1-30-23-15-18-7-12-27(17-19(18)16-24(23)31-2)10-4-11-28-13-8-20-21(25(28)29)5-3-6-22(20)32-14-9-26/h3,5-6,15-16H,4,7-14,17H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair
Gastrin-releasing peptide receptor (Homo sapiens (Human))	BDBM50441006 (CHEMBL2429987) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)c1ccc(F)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |r| Show InChI InChI=1S/C78H113FN22O19S/c1-39(2)29-54(98-70(112)50(15-11-12-27-85-68(110)43-16-18-45(79)19-17-43)95-72(114)52(20-23-59(80)102)96-71(113)51-22-25-62(105)91-51)69(111)87-36-63(106)93-58(33-61(82)104)77(119)97-53(21-24-60(81)103)73(115)100-56(31-44-34-86-48-14-10-9-13-47(44)48)74(116)90-42(7)67(109)101-65(41(5)6)78(120)88-37-64(107)92-57(32-46-35-84-38-89-46)76(118)99-55(30-40(3)4)75(117)94-49(66(83)108)26-28-121-8/h9-10,13-14,16-19,34-35,38-42,49-58,65,86H,11-12,15,20-33,36-37H2,1-8H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,108)(H,84,89)(H,85,110)(H,87,111)(H,88,120)(H,90,116)(H,91,105)(H,92,107)(H,93,106)(H,94,117)(H,95,114)(H,96,113)(H,97,119)(H,98,112)(H,99,118)(H,100,115)(H,101,109)/t42-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,65-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Displacement of [125I]-Tyr4-bombesin from GRP receptor in human PC3 cells				J Med Chem 56: 7552-63 (2013) Article DOI: 10.1021/jm400857f BindingDB Entry DOI: 10.7270/Q2VX0HZF
					More data for this Ligand-Target Pair
Gastrin-releasing peptide receptor (Homo sapiens (Human))	BDBM50441004 (CHEMBL2429980) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCNC(=O)[C@H](CS(O)(=O)=O)NC(=O)[C@H](CS(O)(=O)=O)NC(=O)Cc1ccc(cc1)[Si](F)(C(C)(C)C)C(C)(C)C)C(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O |r| Show InChI InChI=1S/C74H115FN16O20S2Si/c1-41(2)29-52(58(92)34-62(96)84-53(65(77)98)30-42(3)4)87-70(103)55(33-47-36-78-40-81-47)85-63(97)37-91(14)72(105)64(43(5)6)90-66(99)44(7)82-69(102)54(32-46-35-80-50-20-16-15-19-49(46)50)88-68(101)51(26-27-59(76)93)83-60(94)21-17-18-28-79-67(100)56(38-112(106,107)108)89-71(104)57(39-113(109,110)111)86-61(95)31-45-22-24-48(25-23-45)114(75,73(8,9)10)74(11,12)13/h15-16,19-20,22-25,35-36,40-44,51-58,64,80,92H,17-18,21,26-34,37-39H2,1-14H3,(H2,76,93)(H2,77,98)(H,78,81)(H,79,100)(H,82,102)(H,83,94)(H,84,96)(H,85,97)(H,86,95)(H,87,103)(H,88,101)(H,89,104)(H,90,99)(H,106,107,108)(H,109,110,111)/t44-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Displacement of [125I]-Tyr4-bombesin from GRP receptor in human PC3 cells after 1 hr by gamma-counting analysis				J Med Chem 56: 7552-63 (2013) Article DOI: 10.1021/jm400857f BindingDB Entry DOI: 10.7270/Q2VX0HZF
					More data for this Ligand-Target Pair
Gastrin-releasing peptide receptor (Homo sapiens (Human))	BDBM50441005 (CHEMBL2429964) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(cc1)[Si](F)(C(C)(C)C)C(C)(C)C)C(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O |r,wU:62.72,32.45,23.24,8.15,93.97,99.102,wD:46.54,4.4,27.28,(62.15,-35.4,;62.16,-33.86,;63.49,-33.09,;60.83,-33.08,;60.83,-31.54,;59.5,-30.77,;58.17,-31.53,;58.16,-33.07,;56.84,-30.75,;56.84,-29.21,;58.18,-28.45,;58.14,-26.9,;59.59,-26.39,;60.53,-27.62,;59.65,-28.88,;55.5,-31.52,;54.17,-30.74,;54.18,-29.2,;52.83,-31.5,;51.5,-30.73,;51.51,-29.19,;50.16,-31.49,;50.16,-33.03,;48.83,-30.72,;47.5,-31.48,;46.17,-30.7,;46.17,-29.16,;44.83,-31.47,;44.8,-33,;43.5,-30.69,;42.16,-31.45,;42.15,-32.99,;40.83,-30.68,;40.84,-29.14,;42.18,-28.37,;43.66,-28.8,;44.52,-27.52,;43.57,-26.32,;43.84,-24.81,;42.67,-23.81,;41.22,-24.34,;40.96,-25.85,;42.12,-26.83,;39.49,-31.44,;38.16,-30.66,;38.17,-29.12,;36.83,-31.43,;36.82,-32.97,;38.15,-33.74,;38.14,-35.28,;39.47,-36.06,;36.81,-36.05,;35.5,-30.65,;34.16,-31.42,;34.15,-32.96,;32.83,-30.64,;31.49,-31.4,;30.16,-30.63,;28.83,-31.39,;27.5,-30.61,;26.16,-31.38,;26.15,-32.92,;24.83,-30.6,;24.84,-29.06,;26.17,-28.3,;26.18,-26.76,;27.52,-25.99,;27.52,-24.45,;28.86,-23.69,;26.19,-23.68,;23.49,-31.37,;22.16,-30.59,;22.17,-29.05,;20.82,-31.35,;19.49,-30.58,;19.51,-29.04,;18.18,-28.27,;16.85,-29.04,;16.84,-30.59,;18.17,-31.35,;15.46,-28.24,;15.45,-29.77,;14.12,-29,;12.79,-28.22,;14.1,-30.54,;12.81,-29.81,;15.44,-26.7,;16.82,-25.58,;14.09,-25.95,;15.42,-25.16,;48.84,-29.18,;50.18,-28.41,;47.51,-28.4,;62.17,-30.78,;62.18,-29.24,;63.5,-31.55,;64.84,-30.79,;64.85,-29.25,;66.17,-31.57,;67.51,-30.8,;67.51,-29.26,;68.85,-28.5,;68.86,-26.96,;70.18,-29.28,;68.84,-31.58,;70.17,-30.82,;68.83,-33.12,)| Show InChI InChI=1S/C74H117FN18O13Si/c1-42(2)32-54(58(94)37-62(98)88-55(65(77)100)33-43(3)4)90-70(105)57(36-48-39-80-41-84-48)89-63(99)40-93(14)71(106)64(44(5)6)92-66(101)45(7)85-69(104)56(35-47-38-83-51-21-16-15-20-50(47)51)91-68(103)53(28-29-59(76)95)86-60(96)23-17-18-30-81-67(102)52(22-19-31-82-72(78)79)87-61(97)34-46-24-26-49(27-25-46)107(75,73(8,9)10)74(11,12)13/h15-16,20-21,24-27,38-39,41-45,52-58,64,83,94H,17-19,22-23,28-37,40H2,1-14H3,(H2,76,95)(H2,77,100)(H,80,84)(H,81,102)(H,85,104)(H,86,96)(H,87,97)(H,88,98)(H,89,99)(H,90,105)(H,91,103)(H,92,101)(H4,78,79,82)/t45-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Binding affinity to GRP receptor (unknown origin)				J Med Chem 56: 7552-63 (2013) Article DOI: 10.1021/jm400857f BindingDB Entry DOI: 10.7270/Q2VX0HZF
					More data for this Ligand-Target Pair
Gastrin-releasing peptide receptor (Homo sapiens (Human))	BDBM50441003 (CHEMBL2429981) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)C(O)C(O)C(=O)NCCc1ccc(cc1)[Si](F)(C(C)(C)C)C(C)(C)C)C(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(N)=O |r| Show InChI InChI=1S/C78H124FN19O16Si/c1-43(2)34-55(59(99)38-62(102)92-56(67(81)106)35-44(3)4)95-72(111)58(37-49-40-84-42-89-49)93-63(103)41-98(14)75(114)64(45(5)6)97-68(107)46(7)90-71(110)57(36-48-39-88-52-21-16-15-20-51(48)52)96-70(109)54(28-29-60(80)100)91-61(101)23-17-18-31-85-69(108)53(22-19-32-87-76(82)83)94-74(113)66(105)65(104)73(112)86-33-30-47-24-26-50(27-25-47)115(79,77(8,9)10)78(11,12)13/h15-16,20-21,24-27,39-40,42-46,53-59,64-66,88,99,104-105H,17-19,22-23,28-38,41H2,1-14H3,(H2,80,100)(H2,81,106)(H,84,89)(H,85,108)(H,86,112)(H,90,110)(H,91,101)(H,92,102)(H,93,103)(H,94,113)(H,95,111)(H,96,109)(H,97,107)(H4,82,83,87)/t46-,53-,54-,55-,56-,57-,58-,59-,64-,65?,66?/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Displacement of [125I]-Tyr4-bombesin from GRP receptor in human PC3 cells after 1 hr by gamma-counting analysis				J Med Chem 56: 7552-63 (2013) Article DOI: 10.1021/jm400857f BindingDB Entry DOI: 10.7270/Q2VX0HZF
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Rattus norvegicus (Rat))	BDBM50395544 (CHEMBL2164788) Show SMILES CCO\N=C1/C=C(CCC1F)C#Cc1ccccn1 |c:5| Show InChI InChI=1S/C15H15FN2O/c1-2-19-18-15-11-12(7-9-14(15)16)6-8-13-5-3-4-10-17-13/h3-5,10-11,14H,2,7,9H2,1H3/b18-15+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a
Institute of Technology (ETH) Zurich Curated by ChEMBL					Assay Description Binding affinity to mGluR5 receptor in Sprague-Dawley rat brain by beta counting				J Med Chem 55: 7154-62 (2012) Article DOI: 10.1021/jm300648b BindingDB Entry DOI: 10.7270/Q2ST7QZX
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50374731 (CHEMBL260599) Show SMILES COc1cc2CCN(CC\C=C3/CCCc4c(OC)cccc34)Cc2cc1OC Show InChI InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3/b18-8+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Activity at human MDR1 expressed in MDCK cells assessed as Calcein-AM uptake after 30 mins by fluorescence assay				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM50278350 (4-fluoro-1-(4-(3-(piperidin-1-yl)propoxy)benzyl)pi...) Show SMILES FC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 Show InChI InChI=1S/C20H31FN2O/c21-19-9-14-23(15-10-19)17-18-5-7-20(8-6-18)24-16-4-13-22-11-2-1-3-12-22/h5-8,19H,1-4,9-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	>3.00E+3	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Binding affinity to rat histamine H3 receptor low affinity site after 1 hr by Schard plot analysis				Bioorg Med Chem 20: 2889-96 (2012) Article DOI: 10.1016/j.bmc.2012.03.024 BindingDB Entry DOI: 10.7270/Q2JQ1258
					More data for this Ligand-Target Pair
Histamine H3 receptor (Rattus norvegicus (rat))	BDBM50278350 (4-fluoro-1-(4-(3-(piperidin-1-yl)propoxy)benzyl)pi...) Show SMILES FC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 Show InChI InChI=1S/C20H31FN2O/c21-19-9-14-23(15-10-19)17-18-5-7-20(8-6-18)24-16-4-13-22-11-2-1-3-12-22/h5-8,19H,1-4,9-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.340	n/a	n/a	n/a	n/a	n/a
ETH Zurich (Swiss Federal Institute of Technology) Curated by ChEMBL					Assay Description Binding affinity to rat brain histamine H3 receptor after 1 hr by gamma counting				Bioorg Med Chem 20: 2889-96 (2012) Article DOI: 10.1016/j.bmc.2012.03.024 BindingDB Entry DOI: 10.7270/Q2JQ1258
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50441932 (CHEMBL2437386) Show SMILES COc1cc2CCN(CCCN3CCc4c(OCCF)cccc4C3=O)Cc2cc1OC Show InChI InChI=1S/C25H31FN2O4/c1-30-23-15-18-7-12-27(17-19(18)16-24(23)31-2)10-4-11-28-13-8-20-21(25(28)29)5-3-6-22(20)32-14-9-26/h3,5-6,15-16H,4,7-14,17H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a
Universit£ degli Studi di Bari ALDO MORO Curated by ChEMBL					Assay Description Activity at human MDR1 expressed in MDCK cells assessed as Calcein-AM uptake after 30 mins by fluorescence assay				Eur J Med Chem 69: 920-30 (2013) Article DOI: 10.1016/j.ejmech.2013.09.018 BindingDB Entry DOI: 10.7270/Q2K64KH7
					More data for this Ligand-Target Pair