Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50002987   

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...)	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Evaluated for binding activity against [3H]ketanserin as radioligand for 5-hydroxytryptamine 2 receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Histamine H1 receptor (RAT)	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]pyrilamine as radioligand for Histamine H1 receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]-WB- 4101 as radioligand for alpha-1 adrenergic receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	164	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]-haloperidol as radioligand for Dopamine receptor D2				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1F (RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.42E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]haloperidol as radioligand for Dopamine receptor D2				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.562	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Evaluated for binding activity against [3H]ketanserin as radioligand for 5-hydroxytryptamine 2 receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Histamine H1 receptor (RAT)	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]pyrilamine as radioligand for Histamine H1 receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]pyrilamine as radioligand for Histamine H1 receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	417	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]haloperidol as radioligand for Dopamine receptor D2				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5 (RAT)	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]dexetimide as radioligand for muscarinic-acetylcholine receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1 (Rattus norvegicus (rat)-RAT)	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]sufentanil opiate receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Beta-1/Beta-2/Beta-3 adrenergic receptor (Rattus norvegicus (Rat))	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]dihydroalprenolol as radioligand for beta adrenergic receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor (RAT-NEONATAL RAT-Rattus norvegicus (rat))	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]clonidine as radioligand for alpha-2 adrenergic receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1F (RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)	BDBM50025124 (3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-...) Show SMILES Oc1ccc2c(c1)[nH]c(=O)n(CCN1CCC(CC1)C(=O)c1ccc(F)cc1)c2=O Show InChI InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for binding activity against [3H]-5-HT as radioligand for serotonin S1 receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM21395 (3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...) Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity for membrane-bound 5-hydroxytryptamine 2 receptor				J Med Chem 29: 1663-8 (1986) BindingDB Entry DOI: 10.7270/Q2RX9B3N
					More data for this Ligand-Target Pair