Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50036157   

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 3A/3B (Rattus norvegicus-RAT)	BDBM50108392 ((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...) Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM85330 (CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...) Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50045582 (3-(4-Allyl-piperazin-1-yl)-quinoxaline-2-carbonitr...) Show SMILES C=CCN1CCN(CC1)c1nc2ccccc2nc1C#N Show InChI InChI=1S/C16H17N5/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16/h2-6H,1,7-11H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50045585 (3-(4-Propyl-piperazin-1-yl)-quinoxaline-2-carbonit...) Show SMILES CCCN1CCN(CC1)c1nc2ccccc2nc1C#N Show InChI InChI=1S/C16H19N5/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16/h3-6H,2,7-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50045583 (3-Piperazin-1-yl-quinoxaline-2-carbonitrile | CHEM...) Show SMILES N#Cc1nc2ccccc2nc1N1CCNCC1 Show InChI InChI=1S/C13H13N5/c14-9-12-13(18-7-5-15-6-8-18)17-11-4-2-1-3-10(11)16-12/h1-4,15H,5-8H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50045586 (3-(4-Ethyl-piperazin-1-yl)-quinoxaline-2-carbonitr...) Show SMILES CCN1CCN(CC1)c1nc2ccccc2nc1C#N Show InChI InChI=1S/C15H17N5/c1-2-19-7-9-20(10-8-19)15-14(11-16)17-12-5-3-4-6-13(12)18-15/h3-6H,2,7-10H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1F (RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)	BDBM50045583 (3-Piperazin-1-yl-quinoxaline-2-carbonitrile | CHEM...) Show SMILES N#Cc1nc2ccccc2nc1N1CCNCC1 Show InChI InChI=1S/C13H13N5/c14-9-12-13(18-7-5-15-6-8-18)17-11-4-2-1-3-10(11)16-12/h1-4,15H,5-8H2	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	345	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1F (RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)	BDBM50108392 ((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...) Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1F (RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)	BDBM85330 (CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...) Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1F (RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)	BDBM50045585 (3-(4-Propyl-piperazin-1-yl)-quinoxaline-2-carbonit...) Show SMILES CCCN1CCN(CC1)c1nc2ccccc2nc1C#N Show InChI InChI=1S/C16H19N5/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16/h3-6H,2,7-11H2,1H3	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1F (RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)	BDBM50045586 (3-(4-Ethyl-piperazin-1-yl)-quinoxaline-2-carbonitr...) Show SMILES CCN1CCN(CC1)c1nc2ccccc2nc1C#N Show InChI InChI=1S/C15H17N5/c1-2-19-7-9-20(10-8-19)15-14(11-16)17-12-5-3-4-6-13(12)18-15/h3-6H,2,7-10H2,1H3	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1F (RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)	BDBM50045582 (3-(4-Allyl-piperazin-1-yl)-quinoxaline-2-carbonitr...) Show SMILES C=CCN1CCN(CC1)c1nc2ccccc2nc1C#N Show InChI InChI=1S/C16H17N5/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16/h2-6H,1,7-11H2	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Navarra Curated by ChEMBL					Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex				J Med Chem 36: 2745-50 (1993) BindingDB Entry DOI: 10.7270/Q2FX7B2N
					More data for this Ligand-Target Pair