Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 12 entry = 50036115   

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
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50005836 (4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...) Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor				J Med Chem 35: 1486-9 (1992) BindingDB Entry DOI: 10.7270/Q2CC11B3
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50031475 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2 |wU:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)| Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	415	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description The ability to inhibit [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor in rat whole brain				J Med Chem 35: 1486-9 (1992) BindingDB Entry DOI: 10.7270/Q2CC11B3
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50212465 (Renzapride) Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCC1C2 |TLB:12:13:20:18.17| Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-3-5-19-4-2-9(13)8-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description The ability to inhibit [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor in rat whole brain				J Med Chem 35: 1486-9 (1992) BindingDB Entry DOI: 10.7270/Q2CC11B3
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50368604 (CHEMBL1907770) Show SMILES [H]C12CN3C[C@]1(NC(=O)c1cc(Cl)c(N)cc1OC)C2CC3 |r| Show InChI InChI=1S/C15H18ClN3O2/c1-21-13-5-12(17)11(16)4-8(13)14(20)18-15-7-19-3-2-9(15)10(15)6-19/h4-5,9-10H,2-3,6-7,17H2,1H3,(H,18,20)/t9?,10?,15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description The ability to inhibit [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor in rat whole brain				J Med Chem 35: 1486-9 (1992) BindingDB Entry DOI: 10.7270/Q2CC11B3
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50005833 ((exo)4-Amino-5-chloro-N-(hexahydro-pyrrolizin-1-yl...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12 Show InChI InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-9-10-4-6-20-5-2-3-14(10)20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)/t10-,14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description The ability to inhibit [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor in rat whole brain				J Med Chem 35: 1486-9 (1992) BindingDB Entry DOI: 10.7270/Q2CC11B3
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50005834 (1-Isopropyl-3-[2-(8-methyl-8-aza-bicyclo[3.2.1]oct...) Show SMILES CC(C)n1c2ccccc2n(C(=O)CC2CC3CCC(C2)N3C)c1=O |TLB:13:14:21:17.18,THB:22:21:14.20.15:17.18| Show InChI InChI=1S/C20H27N3O2/c1-13(2)22-17-6-4-5-7-18(17)23(20(22)25)19(24)12-14-10-15-8-9-16(11-14)21(15)3/h4-7,13-16H,8-12H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Searle Research and Development Curated by ChEMBL					Assay Description The ability to inhibit [3H]ketanserin binding to 5-hydroxytryptamine 2 receptor in rat whole brain				J Med Chem 35: 1486-9 (1992) BindingDB Entry DOI: 10.7270/Q2CC11B3
					More data for this Ligand-Target Pair