Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = '5-hydroxytryptamine receptor 2A' and Ligand = 'BDBM50544618'   

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
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50544618 (CHEMBL4635373) Show SMILES COc1c(OCCOCCOCCOCCOCCOc2ccc(cc2)C2CCN(CC2)c2ccn3c(CC4CC4)nnc3c2Cl)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1 Show InChI InChI=1S/C52H65ClFN5O8/c1-61-51-45(50(60)42-16-22-57(23-17-42)21-15-38-7-11-43(54)12-8-38)3-2-4-47(51)67-36-34-65-32-30-63-28-27-62-29-31-64-33-35-66-44-13-9-40(10-14-44)41-18-24-58(25-19-41)46-20-26-59-48(37-39-5-6-39)55-56-52(59)49(46)53/h2-4,7-14,20,26,39,41-42H,5-6,15-19,21-25,27-37H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	129	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Displacement of [3H]-ketanserin from human HT2A receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method				J Med Chem 63: 9928-9949 (2020) Article DOI: 10.1021/acs.jmedchem.0c01058 BindingDB Entry DOI: 10.7270/Q2ZC86GW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50544618 (CHEMBL4635373) Show SMILES COc1c(OCCOCCOCCOCCOCCOc2ccc(cc2)C2CCN(CC2)c2ccn3c(CC4CC4)nnc3c2Cl)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1 Show InChI InChI=1S/C52H65ClFN5O8/c1-61-51-45(50(60)42-16-22-57(23-17-42)21-15-38-7-11-43(54)12-8-38)3-2-4-47(51)67-36-34-65-32-30-63-28-27-62-29-31-64-33-35-66-44-13-9-40(10-14-44)41-18-24-58(25-19-41)46-20-26-59-48(37-39-5-6-39)55-56-52(59)49(46)53/h2-4,7-14,20,26,39,41-42H,5-6,15-19,21-25,27-37H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Displacement of [3H]-ketanserin from human HT2A receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method				J Med Chem 63: 9928-9949 (2020) Article DOI: 10.1021/acs.jmedchem.0c01058 BindingDB Entry DOI: 10.7270/Q2ZC86GW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50544618 (CHEMBL4635373) Show SMILES COc1c(OCCOCCOCCOCCOCCOc2ccc(cc2)C2CCN(CC2)c2ccn3c(CC4CC4)nnc3c2Cl)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1 Show InChI InChI=1S/C52H65ClFN5O8/c1-61-51-45(50(60)42-16-22-57(23-17-42)21-15-38-7-11-43(54)12-8-38)3-2-4-47(51)67-36-34-65-32-30-63-28-27-62-29-31-64-33-35-66-44-13-9-40(10-14-44)41-18-24-58(25-19-41)46-20-26-59-48(37-39-5-6-39)55-56-52(59)49(46)53/h2-4,7-14,20,26,39,41-42H,5-6,15-19,21-25,27-37H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	447	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated...				J Med Chem 63: 9928-9949 (2020) Article DOI: 10.1021/acs.jmedchem.0c01058 BindingDB Entry DOI: 10.7270/Q2ZC86GW
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50544618 (CHEMBL4635373) Show SMILES COc1c(OCCOCCOCCOCCOCCOc2ccc(cc2)C2CCN(CC2)c2ccn3c(CC4CC4)nnc3c2Cl)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1 Show InChI InChI=1S/C52H65ClFN5O8/c1-61-51-45(50(60)42-16-22-57(23-17-42)21-15-38-7-11-43(54)12-8-38)3-2-4-47(51)67-36-34-65-32-30-63-28-27-62-29-31-64-33-35-66-44-13-9-40(10-14-44)41-18-24-58(25-19-41)46-20-26-59-48(37-39-5-6-39)55-56-52(59)49(46)53/h2-4,7-14,20,26,39,41-42H,5-6,15-19,21-25,27-37H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated...				J Med Chem 63: 9928-9949 (2020) Article DOI: 10.1021/acs.jmedchem.0c01058 BindingDB Entry DOI: 10.7270/Q2ZC86GW
					More data for this Ligand-Target Pair