Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50049308   

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 2C (Homo sapiens (Human))	BDBM50161646 ((1R)-8-chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-ben...) Show SMILES C[C@H]1CNCCc2ccc(Cl)cc12 |r| Show InChI InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50238757 (CHEMBL4101194) Show SMILES Cl.COc1ccccc1CNC[C@@H]1C[C@H]1c1cc(F)ccc1OC |r| Show InChI InChI=1S/C19H22FNO2.ClH/c1-22-18-6-4-3-5-13(18)11-21-12-14-9-16(14)17-10-15(20)7-8-19(17)23-2;/h3-8,10,14,16,21H,9,11-12H2,1-2H3;1H/t14-,16+;/m0./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50238764 (CHEMBL4091672) Show SMILES Cl.COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF |r| Show InChI InChI=1S/C20H23F2NO2.ClH/c1-24-19-5-3-2-4-14(19)12-23-13-15-10-17(15)18-11-16(22)6-7-20(18)25-9-8-21;/h2-7,11,15,17,23H,8-10,12-13H2,1H3;1H/t15-,17+;/m1./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50238753 (CHEMBL4063893) Show SMILES Cl.COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OCC=C |r| Show InChI InChI=1S/C21H24FNO2.ClH/c1-3-10-25-21-9-8-17(22)12-19(21)18-11-16(18)14-23-13-15-6-4-5-7-20(15)24-2;/h3-9,12,16,18,23H,1,10-11,13-14H2,2H3;1H/t16-,18+;/m1./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	23	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50161646 ((1R)-8-chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-ben...) Show SMILES C[C@H]1CNCCc2ccc(Cl)cc12 |r| Show InChI InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50238764 (CHEMBL4091672) Show SMILES Cl.COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF |r| Show InChI InChI=1S/C20H23F2NO2.ClH/c1-24-19-5-3-2-4-14(19)12-23-13-15-10-17(15)18-11-16(22)6-7-20(18)25-9-8-21;/h2-7,11,15,17,23H,8-10,12-13H2,1H3;1H/t15-,17+;/m1./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50238765 (CHEMBL4072722) Show SMILES Cl.COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC |r| Show InChI InChI=1S/C19H22FNO2.ClH/c1-22-18-6-4-3-5-13(18)11-21-12-14-9-16(14)17-10-15(20)7-8-19(17)23-2;/h3-8,10,14,16,21H,9,11-12H2,1-2H3;1H/t14-,16+;/m1./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50238765 (CHEMBL4072722) Show SMILES Cl.COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC |r| Show InChI InChI=1S/C19H22FNO2.ClH/c1-22-18-6-4-3-5-13(18)11-21-12-14-9-16(14)17-10-15(20)7-8-19(17)23-2;/h3-8,10,14,16,21H,9,11-12H2,1-2H3;1H/t14-,16+;/m1./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	69	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM10755 (14C-5-hydroxy tryptamine creatinine disulfate | 2-...) Show SMILES NCCc1c[nH]c2ccc(O)cc12 Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Agonist activity at tTA containing TEV cleavage site-fused 5-HT2C-INI receptor isoform (unknown origin) expressed in TEV-fused beta-arrestin2 express...				J Med Chem 60: 6273-6288 (2017) Article DOI: 10.1021/acs.jmedchem.7b00584 BindingDB Entry DOI: 10.7270/Q2MK6G5C
					More data for this Ligand-Target Pair