Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = '5-hydroxytryptamine receptor 2A' and Ligand = 'BDBM50544617'   

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))	BDBM50544617 (CHEMBL4638687) Show SMILES COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(cc2)C2CCN(CC2)c2ccn3c(CC4CC4)nnc3c2Cl)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1 Show InChI InChI=1S/C54H69ClFN5O9/c1-63-53-47(52(62)44-16-22-59(23-17-44)21-15-40-7-11-45(56)12-8-40)3-2-4-49(53)70-38-36-68-34-32-66-30-28-64-27-29-65-31-33-67-35-37-69-46-13-9-42(10-14-46)43-18-24-60(25-19-43)48-20-26-61-50(39-41-5-6-41)57-58-54(61)51(48)55/h2-4,7-14,20,26,41,43-44H,5-6,15-19,21-25,27-39H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	100	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))	BDBM50544617 (CHEMBL4638687) Show SMILES COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(cc2)C2CCN(CC2)c2ccn3c(CC4CC4)nnc3c2Cl)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1 Show InChI InChI=1S/C54H69ClFN5O9/c1-63-53-47(52(62)44-16-22-59(23-17-44)21-15-40-7-11-45(56)12-8-40)3-2-4-49(53)70-38-36-68-34-32-66-30-28-64-27-29-65-31-33-67-35-37-69-46-13-9-42(10-14-46)43-18-24-60(25-19-43)48-20-26-61-50(39-41-5-6-41)57-58-54(61)51(48)55/h2-4,7-14,20,26,41,43-44H,5-6,15-19,21-25,27-39H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	100	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))	BDBM50544617 (CHEMBL4638687) Show SMILES COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(cc2)C2CCN(CC2)c2ccn3c(CC4CC4)nnc3c2Cl)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1 Show InChI InChI=1S/C54H69ClFN5O9/c1-63-53-47(52(62)44-16-22-59(23-17-44)21-15-40-7-11-45(56)12-8-40)3-2-4-49(53)70-38-36-68-34-32-66-30-28-64-27-29-65-31-33-67-35-37-69-46-13-9-42(10-14-46)43-18-24-60(25-19-43)48-20-26-61-50(39-41-5-6-41)57-58-54(61)51(48)55/h2-4,7-14,20,26,41,43-44H,5-6,15-19,21-25,27-39H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	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))	BDBM50544617 (CHEMBL4638687) Show SMILES COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(cc2)C2CCN(CC2)c2ccn3c(CC4CC4)nnc3c2Cl)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1 Show InChI InChI=1S/C54H69ClFN5O9/c1-63-53-47(52(62)44-16-22-59(23-17-44)21-15-40-7-11-45(56)12-8-40)3-2-4-49(53)70-38-36-68-34-32-66-30-28-64-27-29-65-31-33-67-35-37-69-46-13-9-42(10-14-46)43-18-24-60(25-19-43)48-20-26-61-50(39-41-5-6-41)57-58-54(61)51(48)55/h2-4,7-14,20,26,41,43-44H,5-6,15-19,21-25,27-39H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	275	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