Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50046959   

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))	BDBM50435344 (CHEMBL2391541) Show SMILES COc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	218	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50435344 (CHEMBL2391541) Show SMILES COc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	219	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140053 (CHEMBL3754496) Show SMILES Fc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C16H19FN2/c1-3-8-19(9-4-2)10-7-13-12-18-16-6-5-14(17)11-15(13)16/h3-6,11-12,18H,1-2,7-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	245	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140054 (CHEMBL3752900) Show SMILES Clc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C16H19ClN2/c1-3-8-19(9-4-2)10-7-13-12-18-16-6-5-14(17)11-15(13)16/h3-6,11-12,18H,1-2,7-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	407	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140055 (CHEMBL3754166) Show SMILES Brc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C16H19BrN2/c1-3-8-19(9-4-2)10-7-13-12-18-16-6-5-14(17)11-15(13)16/h3-6,11-12,18H,1-2,7-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	479	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140058 (CHEMBL3752576) Show SMILES C=CCN(CCc1c[nH]c2ccccc12)CC=C Show InChI InChI=1S/C16H20N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h3-8,13,17H,1-2,9-12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	708	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140056 (CHEMBL3753318) Show SMILES Cc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C17H22N2/c1-4-9-19(10-5-2)11-8-15-13-18-17-7-6-14(3)12-16(15)17/h4-7,12-13,18H,1-2,8-11H2,3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	724	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140055 (CHEMBL3754166) Show SMILES Brc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C16H19BrN2/c1-3-8-19(9-4-2)10-7-13-12-18-16-6-5-14(17)11-15(13)16/h3-6,11-12,18H,1-2,7-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140054 (CHEMBL3752900) Show SMILES Clc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C16H19ClN2/c1-3-8-19(9-4-2)10-7-13-12-18-16-6-5-14(17)11-15(13)16/h3-6,11-12,18H,1-2,7-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140056 (CHEMBL3753318) Show SMILES Cc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C17H22N2/c1-4-9-19(10-5-2)11-8-15-13-18-17-7-6-14(3)12-16(15)17/h4-7,12-13,18H,1-2,8-11H2,3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50435344 (CHEMBL2391541) Show SMILES COc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140053 (CHEMBL3754496) Show SMILES Fc1ccc2[nH]cc(CCN(CC=C)CC=C)c2c1 Show InChI InChI=1S/C16H19FN2/c1-3-8-19(9-4-2)10-7-13-12-18-16-6-5-14(17)11-15(13)16/h3-6,11-12,18H,1-2,7-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50140058 (CHEMBL3752576) Show SMILES C=CCN(CCc1c[nH]c2ccccc12)CC=C Show InChI InChI=1S/C16H20N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h3-8,13,17H,1-2,9-12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Alexander Shulgin Research Institute Curated by ChEMBL					Assay Description Binding affinity to 5-HT 2A (unknown origin) by competition binding assay				Bioorg Med Chem Lett 26: 959-64 (2016) Article DOI: 10.1016/j.bmcl.2015.12.053 BindingDB Entry DOI: 10.7270/Q24F1SKV
					More data for this Ligand-Target Pair