Compile Data Set for Download or QSAR

Found 572 hits with Last Name = 'moraleda' and Initial = 'i'   

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))	BDBM9019 (CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...) Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Bourgogne Franche-Comt£ Curated by ChEMBL					Assay Description Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation countin...				J Med Chem 62: 11416-11422 (2019) Article DOI: 10.1021/acs.jmedchem.9b00937 BindingDB Entry DOI: 10.7270/Q2736V9G
					More data for this Ligand-Target Pair
Vesicular acetylcholine transporter (Rattus norvegicus)	BDBM50359391 (CHEMBL1929421) Show SMILES CN(CC#C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C Show InChI InChI=1S/C29H37N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h1,5-7,9-10,12-13,20-21,24H,8,11,14-19,22-23H2,2-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516288 (CHEMBL4530405) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(cc1)N(C)Cc1ccc(F)cc1 Show InChI InChI=1S/C30H24FNO3/c1-32(19-20-7-13-23(31)14-8-20)24-15-9-21(10-16-24)29(33)28-26-5-3-4-6-27(26)35-30(28)22-11-17-25(34-2)18-12-22/h3-18H,19H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50359391 (CHEMBL1929421) Show SMILES CN(CC#C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C Show InChI InChI=1S/C29H37N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h1,5-7,9-10,12-13,20-21,24H,8,11,14-19,22-23H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from human sigma1 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting meth...				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from human sigma1 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting meth...				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histamine H3 receptor (Homo sapiens (Human))	BDBM50281388 (CHEMBL4173258) Show SMILES CN(CC#C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C Show InChI InChI=1S/C22H31N3O/c1-4-11-23(2)18-20-16-19-17-21(9-10-22(19)24(20)3)26-15-8-14-25-12-6-5-7-13-25/h1,9-10,16-17H,5-8,11-15,18H2,2-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50338990 (1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piper...) Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC Show InChI InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50185007 (CHEMBL3822686) Show SMILES COC(=O)C1=C(C)Oc2nc3CCCCc3c(N)c2C1c1cc2ccc(OC)cc2nc1Cl |c:4| Show InChI InChI=1S/C25H24ClN3O4/c1-12-19(25(30)32-3)20(16-10-13-8-9-14(31-2)11-18(13)28-23(16)26)21-22(27)15-6-4-5-7-17(15)29-24(21)33-12/h8-11,20H,4-7H2,1-3H3,(H2,27,29)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Complutense Madrid (UCM) Curated by ChEMBL					Assay Description Mixed-type inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 15 mins followed by substrate addition by Dixon plot...				Eur J Med Chem 118: 178-92 (2016) Article DOI: 10.1016/j.ejmech.2016.04.023 BindingDB Entry DOI: 10.7270/Q25H7J5V
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516290 (CHEMBL4442990) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(NCc2ccc(F)cc2)cc1 Show InChI InChI=1S/C29H22FNO3/c1-33-24-16-10-21(11-17-24)29-27(25-4-2-3-5-26(25)34-29)28(32)20-8-14-23(15-9-20)31-18-19-6-12-22(30)13-7-19/h2-17,31H,18H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50516288 (CHEMBL4530405) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(cc1)N(C)Cc1ccc(F)cc1 Show InChI InChI=1S/C30H24FNO3/c1-32(19-20-7-13-23(31)14-8-20)24-15-9-21(10-16-24)29(33)28-26-5-3-4-6-27(26)35-30(28)22-11-17-25(34-2)18-12-22/h3-18H,19H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516303 (CHEMBL4473425) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(NCc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C30H22N2O3/c1-34-25-16-12-23(13-17-25)30-28(26-4-2-3-5-27(26)35-30)29(33)22-10-14-24(15-11-22)32-19-21-8-6-20(18-31)7-9-21/h2-17,32H,19H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50317074 (CHEMBL1087194 | ethyl 5-amino-2-methyl-6,7,8,9-tet...) Show SMILES CCOC(=O)c1cc2c(N)c3CCCCc3nc2nc1C Show InChI InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Autonoma de Madrid Curated by ChEMBL					Assay Description Inhibition of AChE (unknown orign) by Lineweaver-Burke plot				J Med Chem 53: 5129-43 (2010) Article DOI: 10.1021/jm901902w BindingDB Entry DOI: 10.7270/Q25T3MFV
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50018078 (2-(4-Phenyl-piperidin-1-yl)-cyclohexanol | 2-(4-Ph...) Show SMILES OC1CCCCC1N1CCC(CC1)c1ccccc1 Show InChI InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Rattus norvegicus (Rat))	BDBM50062551 (CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572) Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r| Show InChI InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50519742 (CHEMBL4469017) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1ccc(OCCCN2CCCCC2)cc1)C(=O)OCC |c:5,10| Show InChI InChI=1S/C27H38N2O5/c1-5-32-26(30)23-19(3)28-20(4)24(27(31)33-6-2)25(23)21-11-13-22(14-12-21)34-18-10-17-29-15-8-7-9-16-29/h11-14,25,28H,5-10,15-18H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Bourgogne Franche-Comt£ Curated by ChEMBL					Assay Description Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation countin...				J Med Chem 62: 11416-11422 (2019) Article DOI: 10.1021/acs.jmedchem.9b00937 BindingDB Entry DOI: 10.7270/Q2736V9G
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (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	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Vesicular acetylcholine transporter (Rattus norvegicus)	BDBM50281388 (CHEMBL4173258) Show SMILES CN(CC#C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C Show InChI InChI=1S/C22H31N3O/c1-4-11-23(2)18-20-16-19-17-21(9-10-22(19)24(20)3)26-15-8-14-25-12-6-5-7-13-25/h1,9-10,16-17H,5-8,11-15,18H2,2-3H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Vesicular acetylcholine transporter (Rattus norvegicus)	BDBM50018078 (2-(4-Phenyl-piperidin-1-yl)-cyclohexanol | 2-(4-Ph...) Show SMILES OC1CCCCC1N1CCC(CC1)c1ccccc1 Show InChI InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Rattus norvegicus (Rat))	BDBM50359391 (CHEMBL1929421) Show SMILES CN(CC#C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C Show InChI InChI=1S/C29H37N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h1,5-7,9-10,12-13,20-21,24H,8,11,14-19,22-23H2,2-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MCE 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
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50519739 (CHEMBL4443523) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1ccc(OCCCCN2CCCC2)cc1)C(=O)OCC |c:5,10| Show InChI InChI=1S/C27H38N2O5/c1-5-32-26(30)23-19(3)28-20(4)24(27(31)33-6-2)25(23)21-11-13-22(14-12-21)34-18-10-9-17-29-15-7-8-16-29/h11-14,25,28H,5-10,15-18H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Bourgogne Franche-Comt£ Curated by ChEMBL					Assay Description Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation countin...				J Med Chem 62: 11416-11422 (2019) Article DOI: 10.1021/acs.jmedchem.9b00937 BindingDB Entry DOI: 10.7270/Q2736V9G
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Rattus norvegicus (Rat))	BDBM50338990 (1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piper...) Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC Show InChI InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Rattus norvegicus (Rat))	BDBM50018078 (2-(4-Phenyl-piperidin-1-yl)-cyclohexanol | 2-(4-Ph...) Show SMILES OC1CCCCC1N1CCC(CC1)c1ccccc1 Show InChI InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50281388 (CHEMBL4173258) Show SMILES CN(CC#C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C Show InChI InChI=1S/C22H31N3O/c1-4-11-23(2)18-20-16-19-17-21(9-10-22(19)24(20)3)26-15-8-14-25-12-6-5-7-13-25/h1,9-10,16-17H,5-8,11-15,18H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from human sigma1 receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting meth...				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50381952 (CHEMBL2022933) Show SMILES Nc1c2CN(CC#C)CCc2nc2nc(N3CCCC3)c(cc12)C#N Show InChI InChI=1S/C19H20N6/c1-2-6-24-9-5-16-15(12-24)17(21)14-10-13(11-20)19(23-18(14)22-16)25-7-3-4-8-25/h1,10H,3-9,12H2,(H2,21,22,23)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Laboratorio de Radicales Libres y Qu�mica Computacional (IQOG, CSIC) Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis				Eur J Med Chem 52: 251-62 (2012) Article DOI: 10.1016/j.ejmech.2012.03.022 BindingDB Entry DOI: 10.7270/Q25H7H97
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516291 (CHEMBL4454301) Show SMILES CCCCCNc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OC)cc1 Show InChI InChI=1S/C27H27NO3/c1-3-4-7-18-28-21-14-10-19(11-15-21)26(29)25-23-8-5-6-9-24(23)31-27(25)20-12-16-22(30-2)17-13-20/h5-6,8-17,28H,3-4,7,18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia 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
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50516291 (CHEMBL4454301) Show SMILES CCCCCNc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OC)cc1 Show InChI InChI=1S/C27H27NO3/c1-3-4-7-18-28-21-14-10-19(11-15-21)26(29)25-23-8-5-6-9-24(23)31-27(25)20-12-16-22(30-2)17-13-20/h5-6,8-17,28H,3-4,7,18H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50401238 (CHEMBL2206895) Show SMILES COc1cc(ccc1O)C1c2ccc3ccccc3c2Oc2nc3CCCCc3c(N)c12 Show InChI InChI=1S/C27H24N2O3/c1-31-22-14-16(11-13-21(22)30)23-19-12-10-15-6-2-3-7-17(15)26(19)32-27-24(23)25(28)18-8-4-5-9-20(18)29-27/h2-3,6-7,10-14,23,30H,4-5,8-9H2,1H3,(H2,28,29)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Sfax Curated by ChEMBL					Assay Description Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method				Eur J Med Chem 54: 750-63 (2012) Article DOI: 10.1016/j.ejmech.2012.06.038 BindingDB Entry DOI: 10.7270/Q2R78GCM
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50519746 (CHEMBL4455698) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1ccc(OCCCN2CCCC2)cc1)C(=O)OCC |c:5,10| Show InChI InChI=1S/C26H36N2O5/c1-5-31-25(29)22-18(3)27-19(4)23(26(30)32-6-2)24(22)20-10-12-21(13-11-20)33-17-9-16-28-14-7-8-15-28/h10-13,24,27H,5-9,14-17H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	83	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Bourgogne Franche-Comt£ Curated by ChEMBL					Assay Description Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation countin...				J Med Chem 62: 11416-11422 (2019) Article DOI: 10.1021/acs.jmedchem.9b00937 BindingDB Entry DOI: 10.7270/Q2736V9G
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516298 (CHEMBL4520615) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(NCC2CC2)cc1 Show InChI InChI=1S/C26H23NO3/c1-29-21-14-10-19(11-15-21)26-24(22-4-2-3-5-23(22)30-26)25(28)18-8-12-20(13-9-18)27-16-17-6-7-17/h2-5,8-15,17,27H,6-7,16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516289 (CHEMBL4527727) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(OCCCN(C)Cc2ccccc2)cc1 Show InChI InChI=1S/C33H31NO4/c1-34(23-24-9-4-3-5-10-24)21-8-22-37-28-19-13-25(14-20-28)32(35)31-29-11-6-7-12-30(29)38-33(31)26-15-17-27(36-2)18-16-26/h3-7,9-20H,8,21-23H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	121	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human AChE assessed as dissociation constant using acetylthiocholine iodide as substrate incubated for 10 mins b...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449738 (CHEMBL4174958) Show SMILES Nc1c2CCCCc2nc2NC(=S)NC(c3cccc(Br)c3)c12 Show InChI InChI=1S/C17H17BrN4S/c18-10-5-3-4-9(8-10)15-13-14(19)11-6-1-2-7-12(11)20-16(13)22-17(23)21-15/h3-5,8,15H,1-2,6-7H2,(H4,19,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Medicinal Chemistry (IQOG, CSIC) Curated by ChEMBL					Assay Description Non-competitive inhibition of recombinant human AChE expressed in HEK293 cells assessed as enzyme-substrate-inhibitor complex using varying levels of...				Eur J Med Chem 155: 839-846 (2018) Article DOI: 10.1016/j.ejmech.2018.06.044 BindingDB Entry DOI: 10.7270/Q2WQ06BW
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516300 (CHEMBL4464357) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(NCc2ccccc2)cc1 Show InChI InChI=1S/C29H23NO3/c1-32-24-17-13-22(14-18-24)29-27(25-9-5-6-10-26(25)33-29)28(31)21-11-15-23(16-12-21)30-19-20-7-3-2-4-8-20/h2-18,30H,19H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50062551 (CHEBI:76010 | Dolutegravir | GSK1349572 | S-349572) Show SMILES [H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r| Show InChI InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	217	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	253	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodi...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516295 (CHEMBL4473103) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(NCc2cc(F)cc(F)c2)cc1 Show InChI InChI=1S/C29H21F2NO3/c1-34-24-12-8-20(9-13-24)29-27(25-4-2-3-5-26(25)35-29)28(33)19-6-10-23(11-7-19)32-17-18-14-21(30)16-22(31)15-18/h2-16,32H,17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Sigma intracellular receptor 2 (Rattus norvegicus (Rat))	BDBM50281388 (CHEMBL4173258) Show SMILES CN(CC#C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C Show InChI InChI=1S/C22H31N3O/c1-4-11-23(2)18-20-16-19-17-21(9-10-22(19)24(20)3)26-15-8-14-25-12-6-5-7-13-25/h1,9-10,16-17H,5-8,11-15,18H2,2-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	326	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Vesicular acetylcholine transporter (Rattus norvegicus)	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	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	391	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516299 (CHEMBL4471684) Show SMILES CCCCCCCNc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OC)cc1 Show InChI InChI=1S/C29H31NO3/c1-3-4-5-6-9-20-30-23-16-12-21(13-17-23)28(31)27-25-10-7-8-11-26(25)33-29(27)22-14-18-24(32-2)19-15-22/h7-8,10-19,30H,3-6,9,20H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50519740 (CHEMBL4528980) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1ccc(OCCCCCN2CCCC2)cc1)C(=O)OCC |c:5,10| Show InChI InChI=1S/C28H40N2O5/c1-5-33-27(31)24-20(3)29-21(4)25(28(32)34-6-2)26(24)22-12-14-23(15-13-22)35-19-11-7-8-16-30-17-9-10-18-30/h12-15,26,29H,5-11,16-19H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	425	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Bourgogne Franche-Comt£ Curated by ChEMBL					Assay Description Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation countin...				J Med Chem 62: 11416-11422 (2019) Article DOI: 10.1021/acs.jmedchem.9b00937 BindingDB Entry DOI: 10.7270/Q2736V9G
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50516292 (CHEMBL4587421) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(OCCN(C)Cc2ccccc2)cc1 Show InChI InChI=1S/C32H29NO4/c1-33(22-23-8-4-3-5-9-23)20-21-36-27-18-12-24(13-19-27)31(34)30-28-10-6-7-11-29(28)37-32(30)25-14-16-26(35-2)17-15-25/h3-19H,20-22H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516287 (CHEMBL4543379) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(cc1)N(Cc1ccc(F)cc1)Cc1ccc(F)cc1 Show InChI InChI=1S/C36H27F2NO3/c1-41-31-20-12-27(13-21-31)36-34(32-4-2-3-5-33(32)42-36)35(40)26-10-18-30(19-11-26)39(22-24-6-14-28(37)15-7-24)23-25-8-16-29(38)17-9-25/h2-21H,22-23H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50516298 (CHEMBL4520615) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(NCC2CC2)cc1 Show InChI InChI=1S/C26H23NO3/c1-29-21-14-10-19(11-15-21)26-24(22-4-2-3-5-23(22)30-26)25(28)18-8-12-20(13-9-18)27-16-17-6-7-17/h2-5,8-15,17,27H,6-7,16H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Vesicular acetylcholine transporter (Rattus norvegicus)	BDBM50338990 (1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piper...) Show SMILES COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC Show InChI InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	492	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
IQOG, CSIC Curated by ChEMBL					Assay Description Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes after 60 mins by liquid scintillation counting method				J Med Chem 61: 6937-6943 (2018) Article DOI: 10.1021/acs.jmedchem.8b00848 BindingDB Entry DOI: 10.7270/Q2QN699Q
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50516289 (CHEMBL4527727) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(OCCCN(C)Cc2ccccc2)cc1 Show InChI InChI=1S/C33H31NO4/c1-34(23-24-9-4-3-5-10-24)21-8-22-37-28-19-13-25(14-20-28)32(35)31-29-11-6-7-12-30(29)38-33(31)26-15-17-27(36-2)18-16-26/h3-7,9-20H,8,21-23H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50519735 (CHEMBL4573309) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1ccc(OCCCCCN2CCCCC2)cc1)C(=O)OCC |c:5,10| Show InChI InChI=1S/C29H42N2O5/c1-5-34-28(32)25-21(3)30-22(4)26(29(33)35-6-2)27(25)23-13-15-24(16-14-23)36-20-12-8-11-19-31-17-9-7-10-18-31/h13-16,27,30H,5-12,17-20H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	565	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Bourgogne Franche-Comt£ Curated by ChEMBL					Assay Description Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation countin...				J Med Chem 62: 11416-11422 (2019) Article DOI: 10.1021/acs.jmedchem.9b00937 BindingDB Entry DOI: 10.7270/Q2736V9G
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50357943 (CHEMBL1916768) Show SMILES Nc1c2CCCCc2nc2n(c(cc12)-c1ccccc1)-c1ccccc1 Show InChI InChI=1S/C23H21N3/c24-22-18-13-7-8-14-20(18)25-23-19(22)15-21(16-9-3-1-4-10-16)26(23)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,24,25)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	621	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Lisbon Curated by ChEMBL					Assay Description Mixed-type inhibition of Electrophorus electricus AChE assessed as hydrolysis of acetylthiocholine by Lineweaver-Burk plot analysis				Eur J Med Chem 46: 6119-30 (2011) Article DOI: 10.1016/j.ejmech.2011.09.038 BindingDB Entry DOI: 10.7270/Q27M08BS
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50516292 (CHEMBL4587421) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(OCCN(C)Cc2ccccc2)cc1 Show InChI InChI=1S/C32H29NO4/c1-33(22-23-8-4-3-5-9-23)20-21-36-27-18-12-24(13-19-27)31(34)30-28-10-6-7-11-29(28)37-32(30)25-14-16-26(35-2)17-15-25/h3-19H,20-22H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50516290 (CHEMBL4442990) Show SMILES COc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(NCc2ccc(F)cc2)cc1 Show InChI InChI=1S/C29H22FNO3/c1-33-24-16-10-21(11-17-24)29-27(25-4-2-3-5-26(25)34-29)28(32)20-8-14-23(15-9-20)31-18-19-6-12-22(30)13-7-19/h2-17,31H,18H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum-University of Bologna Curated by ChEMBL					Assay Description Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation ...				Eur J Med Chem 178: 243-258 (2019) Article DOI: 10.1016/j.ejmech.2019.05.080 BindingDB Entry DOI: 10.7270/Q2VX0KVX
					More data for this Ligand-Target Pair

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